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

SCS-C003694

ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-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)-6-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-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
470.7 Da
Threshold ≤ 500
ALogP
6.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C30H46O4
Molecular Weight:
470.6940 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/C(C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey:
HVBGVUIALRKBTG-HAFLLBGNSA-N
InChI:
InChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h9-10,12,18-24,33H,8,11,13-17H2,1-7H3/b10-9+/t19?,20-,21+,22-,23+,24+,28-,29-,30+/m1/s1
Calculated Properties
ALogP:
6.133 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:
9
Fsp³:
0.8000 fraction sp³ carbon

Database Information

Compound ID:
SCS-C003694
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: CMNPD15429

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged