NP-MRD: Showing NP-Card for (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL (NP0008891)

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Record Information

Version

2.0

Created at

2020-12-09 06:23:01 UTC

Updated at

2021-07-15 17:01:43 UTC

NP-MRD ID

NP0008891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL

Provided By

NPAtlas

Description

(22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL is found in Colletotrichum sp. (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL was first documented in 2009 (PMID: 19967971). Based on a literature review very few articles have been published on (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

 76 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -6.2773   -1.0979    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140   -0.4000    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    1.9007   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    2.0465    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
  9 32  1  0
 32  5  1  0
 14  8  1  0
 22 17  1  0
 19 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  6
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  1
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1652307012120293D          

 76 79  0  0  0  0            999 V2000
    7.9128    1.0313    3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    0.6232    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    0.2254    1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    0.6692    2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2643    1.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7467   -0.9882    1.2369 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2989   -0.5888    1.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388   -0.0782    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.9195   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.4636   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    2.5288   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.0195   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.0186   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.5225   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.5902    0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710   -1.7290   -0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8760   -0.6505   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0169    0.6856   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.5015   -2.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4980    0.4386   -3.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9860    0.0650   -3.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0223   -1.0388   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3172   -1.2566   -1.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3220   -1.6399   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -0.1665   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.3646    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.7056    1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4328    1.0265    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.1914    2.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4891   -1.0624    2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.1889    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.3701    0.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3234    0.5651    4.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458    0.6300    3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.1186    4.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -0.0466    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.5235    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -1.6411    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.2039    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.5149    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.0732   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    3.2856   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    2.0827   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.4469   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -2.5777    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -1.3069    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -1.7400    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.7074   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.2035   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.6512    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.3390   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -1.4989   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1798   -4.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.4906   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3636   -4.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    0.9281   -3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.9632   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.2054   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.4924   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.8154   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -1.9577   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.7904   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3388    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    1.5976    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.2831    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    2.0101    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.0024    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    0.9912    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -1.8972    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -1.3377    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.8823    3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.6092    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.0979    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140   -0.4000    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    1.9007   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    2.0465    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32  5  1  0  0  0  0
 14  8  1  0  0  0  0
 22 17  1  0  0  0  0
 19 13  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  6  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  6  0  0  0
 23 58  1  1  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C4=C(C(=C3[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O2/c1-18(2)19(3)8-9-20(4)28-12-13-29-27-16-21(5)26-17-23(32-22(6)31)10-11-24(26)25(27)14-15-30(28,29)7/h8-9,16,18-20,23,28-29H,10-15,17H2,1-7H3/b9-8+/t19-,20+,23-,28+,29-,30+/m0/s1

> <INCHI_KEY>
CDIFLIYDTJYBDO-JZDBMQJNSA-N

> <FORMULA>
C30H44O2

> <MOLECULAR_WEIGHT>
436.68

> <EXACT_MASS>
436.334130657

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.62155638044308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-yl acetate

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
8.309508629333335

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003317313725383

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
135.57169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    7.9128    1.0313    3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    0.6232    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    0.2254    1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    0.6692    2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2643    1.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7467   -0.9882    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.5888    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.0782    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.9195   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.4636   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    2.5288   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.0195   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.0186   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.5225   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.5902    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.7290   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.6505   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0169    0.6856   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.5015   -2.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4980    0.4386   -3.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.0650   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -1.0388   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3172   -1.2566   -1.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3220   -1.6399   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -0.1665   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.3646    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.7056    1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4328    1.0265    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.1914    2.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4891   -1.0624    2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.1889    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.3701    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.5651    4.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458    0.6300    3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.1186    4.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -0.0466    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.5235    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -1.6411    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.2039    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.5149    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.0732   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    3.2856   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    2.0827   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.4469   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -2.5777    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -1.3069    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -1.7400    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.7074   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.2035   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.6512    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.3390   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -1.4989   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1798   -4.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.4906   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3636   -4.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    0.9281   -3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.9632   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.2054   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.4924   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.8154   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -1.9577   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.7904   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3388    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    1.5976    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.2831    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    2.0101    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.0024    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    0.9912    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -1.8972    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -1.3377    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.8823    3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.6092    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.0979    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140   -0.4000    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    1.9007   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    2.0465    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
  9 32  1  0
 32  5  1  0
 14  8  1  0
 22 17  1  0
 19 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  6
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  1
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  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       7.913   1.031   3.931  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.367   0.623   2.597  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.134   0.225   1.685  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.009   0.669   2.322  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.550   0.264   1.023  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.747  -0.988   1.237  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.299  -0.589   1.450  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.839  -0.078   0.136  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.617   0.920  -0.425  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.278   1.464  -1.655  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.145   2.529  -2.212  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.176   1.020  -2.320  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.381   0.019  -1.774  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.723  -0.523  -0.544  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.929  -1.590   0.111  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.471  -1.729  -0.377  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.876  -0.651  -1.338  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.017   0.686  -0.686  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.194  -0.501  -2.436  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.498   0.439  -3.369  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.986   0.065  -3.248  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.022  -1.039  -2.231  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.317  -1.257  -1.560  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.322  -1.640  -2.659  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.813  -0.167  -0.728  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.973  -0.365   0.593  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.473   0.706   1.482  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.433   1.026   2.521  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.759   0.191   2.119  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.489  -1.062   2.913  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.693  -0.189   0.985  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.805   1.370   0.342  0.00  0.00           C+0
HETATM   33  H   UNK     0       7.323   0.565   4.755  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.946   0.630   3.998  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.846   2.119   4.046  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.438  -0.047   0.396  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.116  -1.524   2.134  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.752  -1.641   0.329  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.229   0.204   2.243  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.782  -1.515   1.772  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.568   3.073  -3.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.441   3.286  -1.472  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.023   2.083  -2.752  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.921   1.447  -3.274  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.437  -2.578   0.018  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.848  -1.307   1.203  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.228  -1.740   0.439  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.635  -2.707  -0.919  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.015   1.204  -0.735  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.273   0.651   0.384  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.730   1.339  -1.219  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.346  -1.499  -2.865  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.181   0.180  -4.402  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.331   1.491  -3.120  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.360  -0.364  -4.208  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.607   0.928  -3.012  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.670  -1.963  -2.778  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.216  -2.205  -0.955  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.861  -2.492  -3.198  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.398  -0.815  -3.394  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.275  -1.958  -2.232  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.055   0.790  -1.151  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.726  -1.339   1.001  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.678   1.598   0.856  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.618   0.283   2.478  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.985   2.010   2.286  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.855   1.002   3.556  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.168   0.991   2.751  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.255  -1.897   2.229  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.458  -1.338   3.403  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.687  -0.882   3.672  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.662   0.609   0.203  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.277  -1.098   0.497  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.714  -0.400   1.333  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.522   1.901  -0.322  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.416   2.046   1.143  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   41   42   43                                             
CONECT   12   10   13   44                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   16   45   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   18   19   22                                             
CONECT   18   17   49   50   51                                             
CONECT   19   17   20   13   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   21   23   17   57                                             
CONECT   23   22   24   25   58                                             
CONECT   24   23   59   60   61                                             
CONECT   25   23   26   62                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   29   64                                             
CONECT   28   27   65   66   67                                             
CONECT   29   27   30   31   68                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   72   73   74                                             
CONECT   32    9    5   75   76                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    7.9128    1.0313    3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    0.6232    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    0.2254    1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    0.6692    2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2643    1.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7467   -0.9882    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.5888    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.0782    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.9195   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.4636   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    2.5288   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.0195   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.0186   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.5225   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.5902    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.7290   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.6505   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0169    0.6856   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.5015   -2.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4980    0.4386   -3.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.0650   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -1.0388   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3172   -1.2566   -1.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3220   -1.6399   -2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -0.1665   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.3646    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.7056    1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4328    1.0265    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.1914    2.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4891   -1.0624    2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.1889    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.3701    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.5651    4.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458    0.6300    3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.1186    4.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -0.0466    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.5235    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -1.6411    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.2039    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.5149    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.0732   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    3.2856   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    2.0827   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.4469   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -2.5777    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -1.3069    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -1.7400    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.7074   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.2035   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.6512    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.3390   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -1.4989   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1798   -4.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.4906   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3636   -4.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    0.9281   -3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.9632   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.2054   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.4924   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.8154   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -1.9577   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.7904   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3388    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    1.5976    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.2831    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    2.0101    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.0024    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    0.9912    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -1.8972    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -1.3377    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.8823    3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.6092    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.0979    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140   -0.4000    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    1.9007   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    2.0465    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
  9 32  1  0
 32  5  1  0
 14  8  1  0
 22 17  1  0
 19 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  6
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  1
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(22E,24R)-3-Acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3b-ol	Generator
(22E,24R)-3-Acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3β-ol	Generator
(5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-8,15-dimethyltetracyclo[8.7.0.0,.0,]heptadeca-1,7,9-trien-5-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₄O₂

Average Mass

436.6800 Da

Monoisotopic Mass

436.33413 Da

IUPAC Name

(5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-yl acetate

Traditional Name

(5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(C)=C4C[C@H](CCC4=C3CC[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C30H44O2/c1-18(2)19(3)8-9-20(4)28-12-13-29-27-16-21(5)26-17-23(32-22(6)31)10-11-24(26)25(27)14-15-30(28,29)7/h8-9,16,18-20,23,28-29H,10-15,17H2,1-7H3/b9-8+/t19-,20+,23-,28+,29-,30+/m0/s1

InChI Key

CDIFLIYDTJYBDO-JZDBMQJNSA-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
Colletotrichum sp.	NPAtlas	19967971

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Steroid ester
Delta-5-steroid
Delta-7-steroid
Phenanthrene
Tetralin
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	7.06	ALOGPS
logP	8.31	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.57 m³·mol⁻¹	ChemAxon
Polarizability	54.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005980

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang W, Draeger S, Schulz B, Krohn K: Ring B aromatic steroids from an endophytic fungus, Colletotrichum sp. Nat Prod Commun. 2009 Nov;4(11):1449-54. [PubMed:19967971 ]

Showing NP-Card for (22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL (NP0008891)

MOL for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

3D MOL for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

3D SDF for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

3D-SDF for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

PDB for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

3D PDB for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

SMILES for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

INCHI for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

Structure for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)

3D Structure for NP0008891 ((22E,24R)-3-acetoxy-19(10-->6)-abeo-ergosta-5,7,9,22-tetraen-3beta-OL)