NP-MRD: Showing NP-Card for 3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid (NP0011512)

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Record Information

Version

2.0

Created at

2021-01-05 21:10:37 UTC

Updated at

2021-07-15 17:09:09 UTC

NP-MRD ID

NP0011512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid

Provided By

NPAtlas

Description

(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid is found in Perenniporia maackiae. Based on a literature review very few articles have been published on (2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 93 96  0  0  0  0            999 V2000
   -7.1854   -0.3346    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    0.4712    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -0.0359    1.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8021   -1.4753    1.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2374   -1.9846    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0410   -1.7927   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8197   -1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -2.6736   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.9868    0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5616   -2.6232   -1.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2839   -2.0550   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4765   -3.1616   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.4957   -0.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126   -2.6771    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.4758   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0548    0.0537    1.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3520   -0.3228    1.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9005   -0.8350    0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2436    0.3543   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.5023    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4010    1.9297    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.3098    1.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2737   -1.0188    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1215   -0.1560   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9352    0.7448    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    0.6561    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -0.2671   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.5538    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    2.5079    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.3723    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443    2.1778    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.5475   -1.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7597   -0.0544   -2.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4155    2.8246    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    2.1402   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2659   -1.3894    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    0.0702    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    0.6354    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638   -2.0238    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -1.7675    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.1439    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -3.3358   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -2.7337    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.7321   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -2.4216   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.3754   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6542   -3.6358   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.5762    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2161    1.0926    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.6248    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -1.0099    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.9609   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.1704   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.0392   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.9841    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.1800    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6424    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -1.0770    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    0.2960    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.3905    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.9091    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.8576   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744    1.5736    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    3.0418    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886    2.5684    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.6459   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.0051   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.2880   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    2.3881   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    2.5645   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    2.2300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.8813   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.8579   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.9454   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.9231   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.4857   -2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474    2.1840   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    2.4015    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875    3.7718    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    3.0436    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333    1.5955   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6010    3.2391   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121543D          

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 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(2)20(3)10-11-21(28(36)37)24-18-26(35)34(8)23-12-13-25-31(4,5)27(41-30(39)29(38)40-9)15-16-32(25,6)22(23)14-17-33(24,34)7/h19,21,24-27,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t21-,24-,25+,26+,27+,32-,33-,34-/m1/s1

> <INCHI_KEY>
WHLDNKQCCGDCRW-HJPZDGSGSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.95553925502858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
6.769819915666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.774817208719645

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43885364676802163

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
156.94310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   -7.1854   -0.3346    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    0.4712    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -0.0359    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -1.4753    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.9846    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0410   -1.7927   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8197   -1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -2.6736   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.9868    0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5616   -2.6232   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.0550   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4765   -3.1616   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.4957   -0.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126   -2.6771    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.4758   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.0113    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    0.0537    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.3228    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.8350    0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2436    0.3543   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.5023    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4010    1.9297    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.3098    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -1.0188    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215   -0.1560   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9352    0.7448    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    0.6561    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -0.2671   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.5538    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    2.5079    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.3723    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443    2.1778    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.5475   -1.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6388   -0.0976   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.9961   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.2381   -1.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    0.8553   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.0544   -2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    1.9116    0.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4155    2.8246    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    2.1402   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0295    0.0234   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -1.3894    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    0.0702    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    0.6354    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638   -2.0238    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -1.7675    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.1439    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -3.3358   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -2.7337    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.7321   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -2.4216   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.3754   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -3.5569   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -2.7752    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -3.6358   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.5762    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.5981    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.0926    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.6248    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -1.0099    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.9609   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.1704   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.0392   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.9841    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.1800    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6424    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -1.0770    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    0.2960    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.3905    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.9091    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.8576   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744    1.5736    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    3.0418    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886    2.5684    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.6459   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.0051   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.2880   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    2.3881   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    2.5645   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    2.2300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.8813   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.8579   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.9454   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.9231   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.4857   -2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474    2.1840   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    2.4015    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875    3.7718    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    3.0436    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333    1.5955   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    1.9548    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010    3.2391   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
  2 39  1  0
 39 40  1  0
 39 41  1  0
 19  9  1  0
 36 21  1  0
 19 13  1  0
 38 15  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  1
  8 49  1  0
  9 50  1  1
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 32 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.185  -0.335   0.467  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.229   0.471   0.886  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.131  -0.036   1.703  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.802  -1.475   1.571  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.237  -1.985   0.298  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.041  -1.793  -0.928  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.902  -0.820  -1.724  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.062  -2.674  -1.356  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.775  -1.987   0.109  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.562  -2.623  -1.281  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.284  -2.055  -1.825  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.477  -3.162  -2.192  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.681  -1.496  -0.586  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.213  -2.677   0.236  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.366  -0.476  -0.818  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.897   0.011   0.310  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.055   0.054   1.521  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.352  -0.323   1.397  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.901  -0.835   0.115  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.244   0.354  -0.731  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.309   0.502   0.354  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.401   1.930   0.798  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.131  -0.310   1.349  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.274  -1.019   0.720  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.122  -0.156  -0.185  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.935   0.745   0.576  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.312   0.656   0.632  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.850  -0.267  -0.025  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.154   1.554   1.393  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.711   2.508   2.081  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.524   1.372   1.380  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.444   2.178   2.079  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.303   0.548  -1.230  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.639  -0.098  -2.592  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.631   1.996  -1.379  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.868   0.238  -1.005  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.962   0.855  -2.063  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.760  -0.054  -2.186  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.322   1.912   0.489  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.415   2.825   1.689  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.551   2.140  -0.349  0.00  0.00           C+0
HETATM   42  H   UNK     0      -8.030   0.023  -0.156  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.266  -1.389   0.701  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.513   0.070   2.787  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.246   0.635   1.723  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.764  -2.024   1.857  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.162  -1.768   2.456  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.405  -3.144   0.452  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.807  -3.336  -2.089  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.302  -2.734   0.821  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.517  -3.732  -1.169  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.362  -2.422  -1.982  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.395  -1.375  -2.672  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.808  -3.557  -3.050  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.896  -2.775   0.048  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.654  -3.636  -0.110  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.342  -2.576   1.310  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.548  -0.598   2.288  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.216   1.093   1.947  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.933   0.625   1.630  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.695  -1.010   2.230  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.062   0.961  -0.297  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.349   0.170  -1.800  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.341   1.039  -0.654  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.029   1.984   1.849  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.492   2.180   0.909  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.840   2.642   0.205  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.457  -1.077   1.782  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.494   0.296   2.198  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.937  -1.391   1.522  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.966  -1.909   0.135  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.843  -0.858  -0.659  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.974   1.574   2.849  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.908   3.042   2.504  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.189   2.568   1.356  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.480   0.646  -3.411  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.045  -1.005  -2.759  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.740  -0.288  -2.588  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.326   2.388  -0.610  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.678   2.564  -1.446  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.152   2.230  -2.354  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.774  -0.881  -1.160  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.667   1.858  -1.702  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.488   0.945  -3.048  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.027  -0.923  -2.829  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.045   0.486  -2.717  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.447   2.184  -0.138  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.081   2.401   2.442  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.888   3.772   1.325  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.397   3.044   2.021  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.533   1.595  -1.321  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.499   1.955   0.204  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.601   3.239  -0.618  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   39                                                  
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6    9   48                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   49                                                       
CONECT    9    5   10   19   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   13   53                                             
CONECT   12   11   54                                                       
CONECT   13   11   14   15   19                                             
CONECT   14   13   55   56   57                                             
CONECT   15   13   16   38                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   60   61                                             
CONECT   19   18   20    9   13                                             
CONECT   20   19   62   63   64                                             
CONECT   21   16   22   23   36                                             
CONECT   22   21   65   66   67                                             
CONECT   23   21   24   68   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   24   26   33   72                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   73   74   75                                             
CONECT   33   25   34   35   36                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79   80   81                                             
CONECT   36   33   37   21   82                                             
CONECT   37   36   38   83   84                                             
CONECT   38   37   15   85   86                                             
CONECT   39    2   40   41   87                                             
CONECT   40   39   88   89   90                                             
CONECT   41   39   91   92   93                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
   -7.1854   -0.3346    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    0.4712    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -0.0359    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -1.4753    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.9846    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0410   -1.7927   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8197   -1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -2.6736   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.9868    0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5616   -2.6232   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.0550   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4765   -3.1616   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.4957   -0.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126   -2.6771    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.4758   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.0113    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    0.0537    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.3228    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.8350    0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2436    0.3543   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.5023    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4010    1.9297    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.3098    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -1.0188    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215   -0.1560   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9352    0.7448    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    0.6561    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -0.2671   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.5538    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    2.5079    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.3723    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443    2.1778    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.5475   -1.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6388   -0.0976   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.9961   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.2381   -1.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    0.8553   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.0544   -2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    1.9116    0.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4155    2.8246    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    2.1402   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0295    0.0234   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -1.3894    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128    0.0702    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    0.6354    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638   -2.0238    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -1.7675    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.1439    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -3.3358   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -2.7337    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.7321   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -2.4216   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.3754   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -3.5569   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -2.7752    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -3.6358   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.5762    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.5981    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.0926    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.6248    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -1.0099    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.9609   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.1704   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.0392   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.9841    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.1800    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6424    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -1.0770    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    0.2960    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.3905    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.9091    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.8576   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744    1.5736    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    3.0418    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886    2.5684    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.6459   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.0051   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.2880   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    2.3881   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    2.5645   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    2.2300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.8813   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.8579   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.9454   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.9231   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.4857   -2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474    2.1840   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    2.4015    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875    3.7718    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    3.0436    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333    1.5955   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    1.9548    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010    3.2391   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
  2 39  1  0
 39 40  1  0
 39 41  1  0
 19  9  1  0
 36 21  1  0
 19 13  1  0
 38 15  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  1
  8 49  1  0
  9 50  1  1
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  6
 32 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-Hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate	Generator
3b-(2-Methoxyoxalyloxy)-15a-ahydroxy-24-methylene-5a-lanost-8-en-21-Oate	Generator
3b-(2-Methoxyoxalyloxy)-15a-ahydroxy-24-methylene-5a-lanost-8-en-21-Oic acid	Generator
3beta-(2-Methoxyoxalyloxy)-15alpha-ahydroxy-24-methylene-5alpha-lanost-8-en-21-Oate	Generator
3Β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-Oate	Generator
3Β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-Oic acid	Generator

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-hydroxy-5-[(2-methoxy-2-oxoacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](C[C@H](O)[C@@]32C)[C@@H](CCC(=C)C(C)C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C34H52O7/c1-19(2)20(3)10-11-21(28(36)37)24-18-26(35)34(8)23-12-13-25-31(4,5)27(41-30(39)29(38)40-9)15-16-32(25,6)22(23)14-17-33(24,34)7/h19,21,24-27,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t21-,24-,25+,26+,27+,32-,33-,34-/m1/s1

InChI Key

WHLDNKQCCGDCRW-HJPZDGSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Perenniporia maackiae	NPAtlas	23418775

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
14-alpha-methylsteroid
Hydroxysteroid
15-hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.74	ALOGPS
logP	6.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.94 m³·mol⁻¹	ChemAxon
Polarizability	65.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015633

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid (NP0011512)

MOL for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

3D MOL for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

3D SDF for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

3D-SDF for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

PDB for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

3D PDB for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

SMILES for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

INCHI for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

Structure for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)

3D Structure for NP0011512 (3β-(2-methoxyoxalyloxy)-15α-ahydroxy-24-methylene-5α-lanost-8-en-21-oic acid)