NP-MRD: Showing NP-Card for 25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol (NP0032938)

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Record Information

Version

2.0

Created at

2021-06-19 23:37:15 UTC

Updated at

2021-06-30 00:02:25 UTC

NP-MRD ID

NP0032938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol

Provided By

JEOL Database JEOL Logo

Description

CHEMBL224775 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol is found in Phyllospongia papyracea. 25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol was first documented in 2007 (Li, H. -J., et al.). CHEMBL224775 is a strongly basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101373D          

 76 79  0  0  0  0            999 V2000
    4.6481   -0.3398   -3.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.9272   -2.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4364    0.0937   -2.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2489    1.0086   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0321   -3.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7444    0.3538   -4.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3637   -0.2979   -3.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6079   -2.5821   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.5997   -1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6344   -4.3956    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
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  2  1  1  0  0  0  0
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 23 66  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.6481   -0.3398   -3.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.9272   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3243    1.9439   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5883   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.2123   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.6614   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 22  1  0
 12 13  1  0
 18 19  1  0
 32 13  1  0
 19 21  2  0
  3 10  1  0
 19 20  1  0
  8  7  1  0
  8  9  1  6
  8 10  1  0
 13 14  1  6
 24 25  1  6
 32 31  1  0
  3  2  1  6
 13 15  1  0
  3  4  1  0
 24 26  1  0
 32 76  1  1
 26 31  1  0
 15 58  1  1
 24 15  1  0
 26 27  1  0
  6  5  1  0
 27 28  1  0
  6  7  1  0
 28 30  2  0
  5  3  1  0
 28 29  1  0
  8 32  1  0
 10 50  1  1
 10 11  1  0
  2  1  1  0
 11 12  1  0
 22 23  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  7 45  1  0
  7 46  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 26 70  1  6
 31 74  1  0
 31 75  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 22 65  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 23 66  1  0
M  END


  Mrv1652306202101373D          

 76 79  0  0  0  0            999 V2000
    4.6481   -0.3398   -3.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.9272   -2.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4364    0.0937   -2.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2489    1.0086   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0321   -3.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7444    0.3538   -4.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3637   -0.2979   -3.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1449   -1.3142   -2.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -2.5821   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.5997   -1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7453   -1.4785   -0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5906   -1.8342    0.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6342   -2.5076   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2216   -3.9586   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.4637    0.9352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6140   -3.1771    2.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8079   -3.2002    3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -2.8592    2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -2.8122    3.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -3.3682    5.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566   -2.3061    3.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -2.4308    1.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6243   -2.9417    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.8561    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3992   -4.3806    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.1000   -1.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7585   -0.6964   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -0.0077   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    1.4068   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.4543   -2.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -2.1864   -1.9762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0320   -1.6495   -1.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2420   -1.1476   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1854   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    0.3455   -4.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.6303   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -1.5247   -3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    0.4289   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    1.7063   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    1.6169   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.8663   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    1.4957   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.3755   -4.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.1044   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.4995   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -0.7862   -4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -3.2509   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -3.1537   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.3597   -4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.2484   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -0.9477    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -2.3839   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.4812    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.9079    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -4.0389   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -4.6463    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -4.3733   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.3969    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -4.2132    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.6632    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -3.4976    4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3864    5.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -2.7331    5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -4.3956    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -1.3385    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -2.6333    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -4.9817    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -4.6345   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -4.7368   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -2.5188   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4207   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.9030   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    1.9439   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5883   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.2123   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.6614   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 32 13  1  0  0  0  0
 19 21  2  0  0  0  0
  3 10  1  0  0  0  0
 19 20  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 13 14  1  6  0  0  0
 24 25  1  6  0  0  0
 32 31  1  0  0  0  0
  3  2  1  6  0  0  0
 13 15  1  0  0  0  0
  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 32 76  1  1  0  0  0
 26 31  1  0  0  0  0
 15 58  1  1  0  0  0
 24 15  1  0  0  0  0
 26 27  1  0  0  0  0
  6  5  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 28 30  2  0  0  0  0
  5  3  1  0  0  0  0
 28 29  1  0  0  0  0
  8 32  1  0  0  0  0
 10 50  1  1  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 26 70  1  6  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 22 65  1  1  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  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
 23 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-8-25(4)13-9-14-26(5)20(25)12-15-27(6)21-11-10-19(17(2)29)24(31)28(21,7)23(16-22(26)27)32-18(3)30/h10,20-24,31H,8-9,11-16H2,1-7H3/t20-,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
DOIMWOSWVYLKKV-NLHDQFFUSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.656

> <EXACT_MASS>
444.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.27205278191424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.135705564333335

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.081571298774385

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.857081603968773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2987103820104693

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
126.8424

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.6481   -0.3398   -3.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.9272   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.0937   -2.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2489    1.0086   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0321   -3.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.3538   -4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.2979   -3.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.3142   -2.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -2.5821   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.5997   -1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7453   -1.4785   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.8342    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.5076   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2216   -3.9586   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.4637    0.9352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6140   -3.1771    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -3.2002    3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -2.8592    2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -2.8122    3.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -3.3682    5.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566   -2.3061    3.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -2.4308    1.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6243   -2.9417    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.8561    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3992   -4.3806    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.1000   -1.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7585   -0.6964   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -0.0077   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    1.4068   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.4543   -2.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -2.1864   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.6495   -1.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2420   -1.1476   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1854   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    0.3455   -4.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.6303   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -1.5247   -3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8859    1.7063   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    1.6169   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.8663   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    1.4957   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.3755   -4.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.1044   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.4995   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -0.7862   -4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -3.2509   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -3.1537   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.3597   -4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.2484   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -0.9477    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -2.3839   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.4812    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.9079    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -4.0389   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -4.6463    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -4.3733   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.3969    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -4.2132    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.6632    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -3.4976    4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3864    5.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -2.7331    5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -4.3956    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -1.3385    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -2.6333    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -4.9817    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -4.6345   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -4.7368   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -2.5188   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4207   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.9030   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    1.9439   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5883   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.2123   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.6614   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 15 16  1  0
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 17 18  2  0
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 18 19  1  0
 32 13  1  0
 19 21  2  0
  3 10  1  0
 19 20  1  0
  8  7  1  0
  8  9  1  6
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  3  2  1  6
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 15 58  1  1
 24 15  1  0
 26 27  1  0
  6  5  1  0
 27 28  1  0
  6  7  1  0
 28 30  2  0
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  8 32  1  0
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  2  1  1  0
 11 12  1  0
 22 23  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  7 45  1  0
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 11 51  1  0
 11 52  1  0
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 12 54  1  0
 26 70  1  6
 31 74  1  0
 31 75  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 22 65  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 14 55  1  0
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 25 68  1  0
 25 69  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
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 29 71  1  0
 29 72  1  0
 29 73  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 23 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.648  -0.340  -3.652  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.415  -0.927  -2.968  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.436   0.094  -2.317  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.249   1.009  -1.359  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.786   1.032  -3.367  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.744   0.354  -4.244  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.364  -0.298  -3.416  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.145  -1.314  -2.348  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.608  -2.582  -3.099  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.272  -0.600  -1.505  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.745  -1.478  -0.332  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.591  -1.834   0.612  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.634  -2.508  -0.073  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.222  -3.959  -0.425  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.866  -2.464   0.935  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.614  -3.177   2.289  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.808  -3.200   3.203  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.050  -2.859   2.814  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.185  -2.812   3.795  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.005  -3.368   5.185  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.257  -2.306   3.453  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.360  -2.431   1.393  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.624  -2.942   0.967  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.266  -2.856   0.340  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.399  -4.381   0.070  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.526  -2.100  -1.002  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.759  -0.696  -0.718  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.513  -0.008  -1.619  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.684   1.407  -1.157  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.976  -0.454  -2.658  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.335  -2.186  -1.976  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.032  -1.650  -1.333  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.242  -1.148  -4.094  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.295   0.185  -2.944  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.379   0.346  -4.460  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.772  -1.630  -2.207  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.903  -1.525  -3.722  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.901   0.429  -0.698  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.886   1.706  -1.915  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.588   1.617  -0.731  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.294   1.866  -2.847  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.546   1.496  -4.006  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.222  -0.376  -4.904  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.293   1.104  -4.904  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.933   0.500  -2.920  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.055  -0.786  -4.113  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.229  -3.251  -3.319  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.358  -3.154  -2.551  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.044  -2.360  -4.075  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.758   0.248  -1.021  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.492  -0.948   0.268  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.243  -2.384  -0.689  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.986  -2.481   1.405  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.268  -0.908   1.106  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.834  -4.039  -0.695  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.343  -4.646   0.414  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.779  -4.373  -1.265  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.965  -1.397   1.200  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.294  -4.213   2.154  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.805  -2.663   2.821  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.590  -3.498   4.225  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.974  -3.386   5.693  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.326  -2.733   5.758  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.634  -4.396   5.139  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.455  -1.339   1.421  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.283  -2.633   1.626  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.219  -4.982   0.966  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.405  -4.635  -0.285  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.723  -4.737  -0.705  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.421  -2.519  -1.480  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.163   1.421  -0.175  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.711   1.903  -1.118  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.324   1.944  -1.862  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.582  -1.588  -2.857  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.219  -3.212  -2.333  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.304  -0.661  -0.928  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36   37                                             
CONECT    3   10    2    4    5                                             
CONECT    4    3   38   39   40                                             
CONECT    5    6    3   41   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    7    9   10   32                                             
CONECT    9    8   47   48   49                                             
CONECT   10    3    8   50   11                                             
CONECT   11   10   12   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   12   32   14   15                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16   13   58   24                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18   61                                                  
CONECT   18   17   22   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   62   63   64                                             
CONECT   21   19                                                            
CONECT   22   24   18   23   65                                             
CONECT   23   22   66                                                       
CONECT   24   22   25   26   15                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   31   27   70                                             
CONECT   27   26   28                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28   71   72   73                                             
CONECT   30   28                                                            
CONECT   31   32   26   74   75                                             
CONECT   32   13   31   76    8                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
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
    4.6481   -0.3398   -3.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.9272   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.0937   -2.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2489    1.0086   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0321   -3.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.3538   -4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.2979   -3.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.3142   -2.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -2.5821   -3.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.5997   -1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7453   -1.4785   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.8342    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.5076   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2216   -3.9586   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.4637    0.9352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6140   -3.1771    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -3.2002    3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -2.8592    2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -2.8122    3.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -3.3682    5.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566   -2.3061    3.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -2.4308    1.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6243   -2.9417    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.8561    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3992   -4.3806    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.1000   -1.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7585   -0.6964   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -0.0077   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    1.4068   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.4543   -2.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -2.1864   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4916   -0.9477    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -2.3839   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.4812    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.9079    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3256   -2.7331    5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -4.3956    5.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2826   -2.6333    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -4.9817    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -4.6345   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -4.7368   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -2.5188   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4207   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.9030   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    1.9439   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5883   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -3.2123   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.6614   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
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  1 33  1  0
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 23 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₄

Average Mass

444.6560 Da

Monoisotopic Mass

444.32396 Da

IUPAC Name

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate

Traditional Name

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H44O4/c1-8-25(4)13-9-14-26(5)20(25)12-15-27(6)21-11-10-19(17(2)29)24(31)28(21,7)23(16-22(26)27)32-18(3)30/h10,20-24,31H,8-9,11-16H2,1-7H3/t20-,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1

InChI Key

DOIMWOSWVYLKKV-NLHDQFFUSA-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
Phyllospongia papyracea	JEOL database	Li, H. -J., et al, J. Nat. Prod. 70, 802 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
17-oxosteroid
Oxosteroid
Steroid
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.75	ALOGPS
logP	5.14	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.84 m³·mol⁻¹	ChemAxon
Polarizability	52.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17612937

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16680129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, H. -J., et al. (2007). Li, H. -J., et al, J. Nat. Prod. 70, 802 (2007). J. Nat. Prod..

Showing NP-Card for 25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol (NP0032938)

MOL for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

3D MOL for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

3D SDF for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

3D-SDF for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

PDB for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

3D PDB for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

SMILES for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

INCHI for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

Structure for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )

3D Structure for NP0032938 (25-nor-12alpha-acetoxy-20,24-dimethyl-24-oxoscalar-16-en-18beta-ol )