NP-MRD: Showing NP-Card for 5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+ (NP0024391)

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Record Information

Version

2.0

Created at

2021-06-19 16:47:07 UTC

Updated at

2021-06-29 23:48:42 UTC

NP-MRD ID

NP0024391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+

Provided By

JEOL Database JEOL Logo

Description

5Beta,6beta-Epoxygorgostane-1alpha,3beta,11alpha,15alpha-tetrol 11,15-diacetate is also known as 5β,6β-epoxygorgostane-1α,3β,11α,15α-tetrol 11,15-diacetate. 5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+ is found in gorgonian Isis hippuris and Isis hippuris. 5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+ was first documented in 2002 (Tanaka, J., et al.). Based on a literature review very few articles have been published on 5beta,6beta-Epoxygorgostane-1alpha,3beta,11alpha,15alpha-tetrol 11,15-diacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118473D          

 95100  0  0  0  0            999 V2000
    2.5353   -5.2303   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.7864   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -3.3661   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -3.0257   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -1.6174   -0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1192   -0.9766   -1.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0444    0.1430   -1.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3517    1.2530   -2.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    2.4607   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.7107   -3.9696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7675    1.5299   -5.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3157    0.1387   -4.8688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7373    0.0465   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.9513   -5.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6677   -2.2835   -5.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -1.0947   -7.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4422   -2.1964   -8.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.2153   -7.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.4991    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1442    1.3831    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.1076    0.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5112    1.1793    2.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8858    1.5530    2.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    2.8838    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    3.1006    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    3.7745    1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.1667    2.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0076   -0.9448    2.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0096   -2.3947    2.6624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -2.5381    4.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5497   -1.7916    4.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.4042    4.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8229    6.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9018   -0.6941    7.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2894   -0.4520    7.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.6104    6.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2210   -5.5506    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6060   -2.6981   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -1.3709   -6.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -3.1874   -7.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -2.0417   -8.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -2.2133   -8.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.0802   -8.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    1.0084   -7.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.5634   -8.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.5000    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    2.3916    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.9788    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.5306    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    2.1138    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5008   -3.5634    4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.2181    5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6485   -1.0355    7.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.1692    8.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999    0.8062    6.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.6406    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.1704    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.9142    5.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0545   -1.4470    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    2.5353   -5.2303   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.7864   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -3.3661   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -3.0257   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -1.6174   -0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1192   -0.9766   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1430   -1.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3517    1.2530   -2.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    2.4607   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.7107   -3.9696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7675    1.5299   -5.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.1387   -4.8688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7373    0.0465   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.9513   -5.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6677   -2.2835   -5.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -1.0947   -7.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4422   -2.1964   -8.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.2153   -7.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.4991    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8858    1.5530    2.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3940   -5.8351   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -1.4337    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.7071   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.5558   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118473D          

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 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 38 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]23C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-16(2)18(4)31(7)14-24(31)17(3)23-12-25(39-19(5)35)29-22-11-28-34(41-28)13-21(37)10-27(38)33(34,9)30(22)26(40-20(6)36)15-32(23,29)8/h16-18,21-30,37-38H,10-15H2,1-9H3/t17-,18+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
ZHIDDULYDZTYFV-MWHCYHMZSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.16988749196369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5S,7S,9R,11S,12S,13S,15R,16R,18R)-13-(acetyloxy)-3,5-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-18-yl acetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.5871007013333314

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.284792732838692

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.415218399019519

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7650641158128577

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
153.78

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,7S,9R,11S,12S,13S,15R,16R,18R)-13-(acetyloxy)-3,5-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    2.5353   -5.2303   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.7864   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -3.3661   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -3.0257   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -1.6174   -0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1192   -0.9766   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1430   -1.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3517    1.2530   -2.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    2.4607   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.7107   -3.9696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7675    1.5299   -5.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.1387   -4.8688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7373    0.0465   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.9513   -5.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6677   -2.2835   -5.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -1.0947   -7.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4422   -2.1964   -8.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.2153   -7.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.4991    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1442    1.3831    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.1076    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    1.1793    2.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8858    1.5530    2.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    2.8838    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    3.1006    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    3.7745    1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.1667    2.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0076   -0.9448    2.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0096   -2.3947    2.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.5381    4.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5497   -1.7916    4.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.4042    4.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8229    6.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -0.6941    7.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2894   -0.4520    7.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.6104    6.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.5963    4.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5541   -0.0943    4.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -0.0129    4.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0901    0.9334    4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.9246    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2210   -5.5506    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0836   -1.4337    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.7071   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.5558   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.3243   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    1.6234   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    2.1464   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    3.0343   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    3.1569   -3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3144   -4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.3761   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    1.7112   -5.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2177   -5.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.7944   -3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.9402   -3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.6629   -6.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -3.0281   -5.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -2.1530   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -2.6981   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -1.3709   -6.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -3.1874   -7.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -2.0417   -8.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -2.2133   -8.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.0802   -8.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    1.0084   -7.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.5634   -8.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.5000    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    2.3916    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.9788    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.5306    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    2.1138    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    1.9544    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    2.5403    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    2.7892    3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    4.1637    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.8097    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.4793    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.9763    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -2.8627    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -3.5634    4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.2181    5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.6474    6.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.0355    7.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.1692    8.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    1.4499    6.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.8062    6.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.6406    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.1704    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.9142    5.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.6566    4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.9729    4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -1.4470    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
  8  9  1  0
 36 34  1  0
  8 10  1  0
 41  5  1  0
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  5  6  1  0
 12 14  1  0
 27 22  1  0
 14 16  1  0
 36 37  1  0
 16 17  1  0
 34 33  1  0
 16 18  1  0
 33 32  1  0
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 14 15  1  0
 19 21  1  0
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 12 13  1  1
 39 32  1  0
 34 35  1  0
  6  7  1  0
 39 40  1  6
  7 19  1  0
 22 23  1  0
 27 28  1  0
 32 31  1  1
 30 31  1  0
 23 24  1  0
 19 41  1  0
 24 26  2  0
 39 27  1  0
 24 25  1  0
 19 20  1  1
  5  4  1  0
 32 30  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
 30 29  1  0
  2  3  2  0
 37 38  1  0
 41 95  1  6
  5 45  1  1
  6 46  1  0
  6 47  1  0
  7 48  1  6
 27 79  1  1
 28 80  1  1
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 22 75  1  1
 30 83  1  1
 29 81  1  0
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 36 88  1  0
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 34 86  1  1
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 33 85  1  0
 37 90  1  6
 35 87  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
  8 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  6
 14 59  1  6
 16 63  1  1
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 38 91  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.535  -5.230  -0.635  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.932  -3.786  -0.602  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.040  -3.366  -0.900  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.876  -3.026  -0.199  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.132  -1.617  -0.121  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.119  -0.977  -1.519  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.044   0.143  -1.504  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.352   1.253  -2.551  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.410   2.461  -2.424  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.203   0.711  -3.970  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.768   1.530  -5.102  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.316   0.139  -4.869  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.737   0.047  -4.363  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.893  -0.951  -5.886  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.668  -2.284  -5.155  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.876  -1.095  -7.088  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.442  -2.196  -8.066  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.016   0.215  -7.875  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.955   0.499   0.015  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.144   1.383   0.456  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.376   1.108   0.471  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.511   1.179   2.006  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.886   1.553   2.282  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.180   2.884   2.203  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.635   3.101   2.482  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.381   3.775   1.956  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.216  -0.167   2.744  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.008  -0.945   2.154  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.010  -2.395   2.662  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.715  -2.538   4.110  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.550  -1.792   4.988  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.157  -1.404   4.948  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.647  -1.823   6.154  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.902  -0.694   7.144  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.289  -0.452   7.897  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.376   0.610   6.506  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.378   0.596   4.973  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.554  -0.094   4.542  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.085  -0.013   4.331  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.090   0.933   4.710  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.981  -0.925   0.615  0.00  0.00           C+0
HETATM   42  H   UNK     0       2.221  -5.551   0.362  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.730  -5.377  -1.359  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.394  -5.835  -0.940  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.084  -1.434   0.395  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.911  -1.707  -2.304  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.112  -0.556  -1.708  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.090  -0.324  -1.792  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.371   1.623  -2.397  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.640   2.146  -2.425  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.607   3.034  -1.516  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.540   3.157  -3.260  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.201   0.314  -4.121  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.407   2.376  -4.872  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.123   1.711  -5.956  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.452   0.218  -5.174  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.961   0.794  -3.597  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.940  -0.940  -3.937  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.916  -0.663  -6.300  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.206  -3.028  -5.811  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.987  -2.153  -4.309  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.606  -2.698  -4.774  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.869  -1.371  -6.715  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.510  -3.187  -7.607  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.413  -2.042  -8.407  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.091  -2.213  -8.948  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.672   0.080  -8.742  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.458   1.008  -7.265  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.044   0.563  -8.240  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.203   1.500   1.541  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.063   2.392   0.040  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.108   0.979   0.132  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.219   0.531   0.065  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.508   2.114   0.066  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.160   1.954   2.387  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.238   2.540   1.762  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.867   2.789   3.503  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.870   4.164   2.377  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.092  -0.810   2.563  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.940  -0.479   2.486  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.256  -2.976   2.116  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.979  -2.863   2.456  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.501  -3.563   4.385  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.608  -2.218   5.801  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.140  -2.647   6.672  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.649  -1.036   7.871  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.067   0.169   8.611  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.767   1.450   6.863  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.400   0.806   6.851  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.498   1.641   4.667  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.712   0.170   3.616  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.291   0.914   5.786  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.030   0.657   4.226  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.876   1.973   4.442  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.055  -1.447   0.321  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   41    6    4   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6   19    8   48                                             
CONECT    8    9   10    7   49                                             
CONECT    9    8   50   51   52                                             
CONECT   10    8   12   11   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   10   14   11   13                                             
CONECT   13   12   56   57   58                                             
CONECT   14   12   16   15   59                                             
CONECT   15   14   60   61   62                                             
CONECT   16   14   17   18   63                                             
CONECT   17   16   64   65   66                                             
CONECT   18   16   67   68   69                                             
CONECT   19   21    7   41   20                                             
CONECT   20   19   70   71   72                                             
CONECT   21   19   22   73   74                                             
CONECT   22   27   21   23   75                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24   76   77   78                                             
CONECT   26   24                                                            
CONECT   27   22   28   39   79                                             
CONECT   28   29   41   27   80                                             
CONECT   29   28   30   81   82                                             
CONECT   30   31   32   29   83                                             
CONECT   31   32   30                                                       
CONECT   32   33   39   31   30                                             
CONECT   33   34   32   84   85                                             
CONECT   34   36   33   35   86                                             
CONECT   35   34   87                                                       
CONECT   36   34   37   88   89                                             
CONECT   37   36   39   38   90                                             
CONECT   38   37   91                                                       
CONECT   39   37   32   40   27                                             
CONECT   40   39   92   93   94                                             
CONECT   41    5   28   19   95                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  200    0
END

RDKit          3D

95100  0  0  0  0  0  0  0  0999 V2000
    2.5353   -5.2303   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.7864   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -3.3661   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -3.0257   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -1.6174   -0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1192   -0.9766   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1430   -1.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3517    1.2530   -2.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4095    2.4607   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.7107   -3.9696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7675    1.5299   -5.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.1387   -4.8688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7373    0.0465   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.9513   -5.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6677   -2.2835   -5.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -1.0947   -7.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4422   -2.1964   -8.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.2153   -7.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.4991    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1442    1.3831    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.1076    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    1.1793    2.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8858    1.5530    2.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    2.8838    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    3.1006    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    3.7745    1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.1667    2.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0076   -0.9448    2.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0096   -2.3947    2.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.5381    4.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5497   -1.7916    4.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.4042    4.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8229    6.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -0.6941    7.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2894   -0.4520    7.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.6104    6.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.5963    4.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5541   -0.0943    4.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -0.0129    4.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0901    0.9334    4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.9246    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2210   -5.5506    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -5.3770   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -5.8351   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -1.4337    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.7071   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.5558   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.3243   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    1.6234   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    2.1464   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    3.0343   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    3.1569   -3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3144   -4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.3761   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    1.7112   -5.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2177   -5.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.7944   -3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.9402   -3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.6629   -6.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -3.0281   -5.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -2.1530   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -2.6981   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -1.3709   -6.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -3.1874   -7.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -2.0417   -8.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -2.2133   -8.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.0802   -8.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    1.0084   -7.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.5634   -8.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.5000    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    2.3916    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.9788    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.5306    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    2.1138    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    1.9544    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    2.5403    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    2.7892    3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    4.1637    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.8097    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.4793    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.9763    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -2.8627    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -3.5634    4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -2.2181    5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.6474    6.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.0355    7.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.1692    8.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    1.4499    6.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.8062    6.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.6406    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.1704    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.9142    5.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.6566    4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.9729    4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -1.4470    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
  8  9  1  0
 36 34  1  0
  8 10  1  0
 41  5  1  0
 10 12  1  0
  5  6  1  0
 12 14  1  0
 27 22  1  0
 14 16  1  0
 36 37  1  0
 16 17  1  0
 34 33  1  0
 16 18  1  0
 33 32  1  0
 39 37  1  0
 28 41  1  0
 14 15  1  0
 19 21  1  0
 10 11  1  0
 12 11  1  0
 21 22  1  0
 12 13  1  1
 39 32  1  0
 34 35  1  0
  6  7  1  0
 39 40  1  6
  7 19  1  0
 22 23  1  0
 27 28  1  0
 32 31  1  1
 30 31  1  0
 23 24  1  0
 19 41  1  0
 24 26  2  0
 39 27  1  0
 24 25  1  0
 19 20  1  1
  5  4  1  0
 32 30  1  0
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 38 91  1  0
M  END

View in JSmol

Synonyms

Value	Source
5b,6b-Epoxygorgostane-1a,3b,11a,15a-tetrol 11,15-diacetate	Generator
5b,6b-Epoxygorgostane-1a,3b,11a,15a-tetrol 11,15-diacetic acid	Generator
5beta,6beta-Epoxygorgostane-1alpha,3beta,11alpha,15alpha-tetrol 11,15-diacetic acid	Generator
5Β,6β-epoxygorgostane-1α,3β,11α,15α-tetrol 11,15-diacetate	Generator
5Β,6β-epoxygorgostane-1α,3β,11α,15α-tetrol 11,15-diacetic acid	Generator

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

(1S,2S,3S,5S,7S,9R,11S,12S,13S,15R,16R,18R)-13-(acetyloxy)-3,5-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-18-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]23C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H54O7/c1-16(2)18(4)31(7)14-24(31)17(3)23-12-25(39-19(5)35)29-22-11-28-34(41-28)13-21(37)10-27(38)33(34,9)30(22)26(40-20(6)36)15-32(23,29)8/h16-18,21-30,37-38H,10-15H2,1-9H3/t17-,18+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1

InChI Key

ZHIDDULYDZTYFV-MWHCYHMZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
gorgonian Isis hippuris	JEOL database	Tanaka, J., et al, Tetrahedron 58, 6259 (2002)
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.4	ALOGPS
logP	3.59	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.78 m³·mol⁻¹	ChemAxon
Polarizability	66.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9040049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10864762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, J., et al. (2002). Tanaka, J., et al, Tetrahedron 58, 6259 (2002). Tetrahedron.

Showing NP-Card for 5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+ (NP0024391)

MOL for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

3D MOL for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

3D SDF for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

3D-SDF for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

PDB for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

3D PDB for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

SMILES for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

INCHI for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

Structure for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)

3D Structure for NP0024391 (5beta,6beta-epoxygorgostane-1alpha, 3beta, 11alpha, 15alpha-tetraol 11,15+)