SCS-C002196
(23E)-Cholesta-5,23-dien-3β-ol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
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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.
Source Information
Echinogorgia sassapo
(gorgonian)
Original source name: Echinogorgia sassapo reticulata
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia sassapo
Weizhou Island
2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
384.6 Da
Threshold ≤ 500
ALogP
7.16
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H44O
Molecular Weight:
384.6480 Da
SMILES:
CC(C)/C=C/C[C@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey:
QWRSWWMDQCPOTC-YMODPMDOSA-N
InChI:
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6-7,9,18-19,21-25,28H,8,10-17H2,1-5H3/b7-6+/t19-,21-,22?,23?,24?,25?,26-,27+/m0/s1
Calculated Properties
ALogP:
7.165 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:
8
Fsp³:
0.8519 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002196
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.