SCS-C004267
(3β,5α,6β)-3,5-dihydroxyergost-24-ene-6,28-diyl diacetate
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia acuta
(short finger soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia acuta
Weizhou Island
DOI:
10.1002/cbdv.201400044
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
532.8 Da
Threshold ≤ 500
ALogP
5.98
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H52O6
Molecular Weight:
532.7620 Da
SMILES:
CC(=O)OCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(C)C
InChIKey:
BHGAEYDLGZVGLM-XEJYFOQHSA-N
InChI:
InChI=1S/C32H52O6/c1-19(2)23(18-37-21(4)33)9-8-20(3)26-10-11-27-25-16-29(38-22(5)34)32(36)17-24(35)12-15-31(32,7)28(25)13-14-30(26,27)6/h20,24-29,35-36H,8-18H2,1-7H3/t20-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1
Calculated Properties
ALogP:
5.979 lipophilicity
TPSA:
93.06 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004267
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.