SCS-C001013
sibogol D
Pathway: Terpenoids
Superclass: Steroids
Class: Vitamin D3 and derivatives
Chemical Structure
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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
Muricella sibogae
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Muricella
Species
Muricella sibogae
Weizhou Island
DOI:
10.1002/cbdv.201500093
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
396.6 Da
Threshold ≤ 500
ALogP
7.03
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H40O2
Molecular Weight:
396.6150 Da
SMILES:
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C
InChIKey:
NSRQXXXICUOUKP-DLBXBJKMSA-N
InChI:
InChI=1S/C27H40O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h7,9,11,17,20,23-25,28H,6,8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1
Calculated Properties
ALogP:
7.027 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
7
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001013
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Vitamin D3 and derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.