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

SCS-C002884

ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(2R)-5,6-dimethylheptan-2-yl]-2,9-dihydroxy-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 | Ergostane steroids
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Chemical Structure

Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(2R)-5,6-dimethylheptan-2-yl]-2,9-dihydroxy-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.
Download: SDF SMILES

Source Information

Haliclona oculata (NA)
Original source name: Haliclona (Haliclona) oculata
Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species Haliclona oculata
Hainan Island
DOI: 10.1039/b701534h  · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight
488.7 Da
Threshold ≤ 500
ALogP
5.33
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C30H48O5
Molecular Weight:
488.7090 Da
SMILES:
CCOC(=O)[C@]1(O)C[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey:
WJDHBVWTHMQVQC-VIEKMGLESA-N
InChI:
InChI=1S/C30H48O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h15,17-22,24-25,31,34H,8-14,16H2,1-7H3/t18?,19-,20-,21+,22+,24+,25+,28-,29-,30+/m1/s1
Calculated Properties
ALogP:
5.328 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
4 (0 aromatic)
Chiral Centers:
10
Fsp³:
0.8667 fraction sp³ carbon

Database Information

Compound ID:
SCS-C002884
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD16082

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged