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  3. (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2S)-3,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

SCS-C005442

(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2S)-3,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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

Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2S)-3,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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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.
Download: SDF SMILES

Source Information

Sinularia brassica (NA)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia brassica
Yaozhou Island
DOI: 10.1002/mrc.2706  · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight
426.7 Da
Threshold ≤ 500
ALogP
8.05
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C30H50O
Molecular Weight:
426.7290 Da
SMILES:
C/C(=C\C(C)C(C)C)[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
JLQTWHYKFMLPDX-IPKFNIRKSA-N
InChI:
InChI=1S/C30H50O/c1-18(2)19(3)17-20(4)21(5)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h9,17-19,21-22,24-28,31H,10-16H2,1-8H3/b20-17+/t19?,21-,22+,24-,25+,26+,27+,28+,29-,30+/m1/s1
Calculated Properties
ALogP:
8.047 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
4 (0 aromatic)
Chiral Centers:
10
Fsp³:
0.8667 fraction sp³ carbon

Database Information

Compound ID:
SCS-C005442
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD21709

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged