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  3. ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

SCS-C003635

ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-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
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Chemical Structure

Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
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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

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
456.7 Da
Threshold ≤ 500
ALogP
5.89
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C29H44O4
Molecular Weight:
456.6670 Da
SMILES:
CCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/CC(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey:
TWCNAOPINFLZPU-SAROAOBESA-N
InChI:
InChI=1S/C29H44O4/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/h8,10,12,18-23,32H,7,9,11,13-17H2,1-6H3/b10-8+/t19-,20+,21-,22+,23+,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
5.887 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
4 (0 aromatic)
Chiral Centers:
8
Fsp³:
0.7931 fraction sp³ carbon

Database Information

Compound ID:
SCS-C003635
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: CMNPD15428

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged