SCS-C003627
ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
![Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate](/scsmarinenp/static/images/structures/SCS-C003627.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
458.7 Da
Threshold ≤ 500
ALogP
6.11
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O4
Molecular Weight:
458.6830 Da
SMILES:
CCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey:
UFUUTNGOKXWRSZ-QFVBCXHKSA-N
InChI:
InChI=1S/C29H46O4/c1-7-33-26(31)29(32)17-28(6)23-15-16-27(5)21(19(4)10-8-9-18(2)3)13-14-22(27)20(23)11-12-24(28)25(29)30/h12,18-23,32H,7-11,13-17H2,1-6H3/t19-,20+,21-,22+,23+,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
6.111 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8621 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003627
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.