SCS-C005237
LMST01010625
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
Bugula neritina
(marine bryozoan)
Kingdom
Metazoa
Phylum
Bryozoa
Class
Gymnolaemata
Order
Cheilostomatida
Family
Bugulidae
Genus
Bugula
Species
Bugula neritina
Daya Bay
DOI:
10.1080/14786410903211235
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
414.6 Da
Threshold ≤ 500
ALogP
5.46
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H42O3
Molecular Weight:
414.6300 Da
SMILES:
C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
FGDZNQRIWYSFIL-FATIZPNWSA-N
InChI:
InChI=1S/C27H42O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15,17,19-23,25,28-29H,1,6-14H2,2-5H3/t17-,19+,20-,21+,22+,23+,25+,26+,27-/m1/s1
Calculated Properties
ALogP:
5.459 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8148 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005237
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.