SCS-C003405
3-O-acetylhyrtiosterol
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane 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
Dendronephthya gigantea
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Dendronephthya
Species
Dendronephthya gigantea
Sanya Meishan
DOI:
10.1021/acs.jnatprod.8b00728
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
502.7 Da
Threshold ≤ 500
ALogP
5.28
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H50O5
Molecular Weight:
502.7360 Da
SMILES:
C=C(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)C[C@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@H]3CC[C@@]21O)C(C)C
InChIKey:
XJTNAVBFPRMDCX-SLMMZEKESA-N
InChI:
InChI=1S/C31H50O5/c1-17(2)18(3)9-10-19(4)22-11-12-26-29(22,7)16-25(34)28-30(8)15-24(33)27(36-21(6)32)20(5)23(30)13-14-31(26,28)35/h9-10,17,19-20,22-28,33-35H,3,11-16H2,1-2,4-8H3/b10-9+/t19-,20+,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-/m1/s1
Calculated Properties
ALogP:
5.284 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.8387 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003405
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.