SCS-C004162
menellsteroid C
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
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
Anthogorgia sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
NA
Beihai
DOI:
10.1248/cpb.58.1391
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
436.7 Da
Threshold ≤ 500
ALogP
4.53
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H48O4
Molecular Weight:
436.6770 Da
SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey:
SGIUWJFIDDJBAS-TXKSHASPSA-N
InChI:
InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1
Calculated Properties
ALogP:
4.525 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004162
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.