SCS-C003680
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
![Structure of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate](/scsmarinenp/static/images/structures/SCS-C003680.png)
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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
Dendronephthya sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Dendronephthya
Species
NA
Sanya
DOI:
10.1016/j.steroids.2004.09.003
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
412.7 Da
Threshold ≤ 500
ALogP
7.35
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O2
Molecular Weight:
412.6580 Da
SMILES:
CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
UYJOTTBIRXBXME-OZFNZXCSSA-N
InChI:
InChI=1S/C28H44O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h6,8-9,18-20,22-26H,7,10-17H2,1-5H3/b8-6+/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Calculated Properties
ALogP:
7.345 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003680
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.