SCS-C005211
(22E)-cholest-4,22-diene-3β,6β-diol
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
Bugula neritina
(marine bryozoan)
Kingdom
Metazoa
Phylum
Bryozoa
Class
Gymnolaemata
Order
Cheilostomatida
Family
Bugulidae
Genus
Bugula
Species
Bugula neritina
Daya Bay
DOI:
10.1016/j.phytol.2014.03.010
· Phytochemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
400.6 Da
Threshold ≤ 500
ALogP
6.14
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H44O2
Molecular Weight:
400.6470 Da
SMILES:
CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
ZLQNJYXZDDSDNV-AZFPEDJQSA-N
InChI:
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,15,17-23,25,28-29H,7,9-14,16H2,1-5H3/b8-6+/t18-,19+,20+,21-,22+,23+,25-,26-,27-/m1/s1
Calculated Properties
ALogP:
6.136 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8519 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005211
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.