SCS-C003500
11-acetoxy-7α-hydroxy-crassarosterol A
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | 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
Sinularia flexibilis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia flexibilis
Yalong Bay
DOI:
10.1016/j.steroids.2014.08.027
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
488.7 Da
Threshold ≤ 500
ALogP
5.04
Threshold ≤ 5
H-Bond Donors
3
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:
C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)CC1=C[C@H]3O)C(C)C
InChIKey:
WAHLFATVPSDIRW-ZPDSJRJYSA-N
InChI:
InChI=1S/C30H48O5/c1-16(2)17(3)8-9-18(4)27-24(33)14-22-26-23(32)13-20-12-21(35-19(5)31)10-11-29(20,6)28(26)25(34)15-30(22,27)7/h13,16,18,21-28,32-34H,3,8-12,14-15H2,1-2,4-7H3/t18-,21+,22+,23-,24+,25-,26-,27+,28+,29+,30+/m1/s1
Calculated Properties
ALogP:
5.038 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003500
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.