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  3. (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

SCS-C003310

(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids
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Chemical Structure

Structure of (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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Source Information

Sinularia numerosa (NA)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia numerosa
Hainan Island
DOI: 10.1002/cjoc.201200145  · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight
442.7 Da
Threshold ≤ 500
ALogP
6.85
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C30H50O2
Molecular Weight:
442.7280 Da
SMILES:
CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
JLAJFFPNZMYCSZ-DDZMRSFHSA-N
InChI:
InChI=1S/C30H50O2/c1-17(2)19(4)30(7)16-25(30)18(3)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(31)14-20(28)15-26(27)32/h15,17-19,21-27,31-32H,8-14,16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,26-,27-,28-,29+,30+/m0/s1
Calculated Properties
ALogP:
6.851 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
5 (0 aromatic)
Chiral Centers:
12
Fsp³:
0.9333 fraction sp³ carbon

Database Information

Compound ID:
SCS-C003310
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD22965

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged