SCS-C002193
Stigmasta-5,24(28)-dien-3β-ol
Pathway: Terpenoids
Superclass: Steroids
Class: Stigmastane 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
Echinogorgia sassapo
(gorgonian)
Original source name: Echinogorgia sassapo reticulata
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia sassapo
Weizhou Island
2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
412.7 Da
Threshold ≤ 500
ALogP
7.94
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O
Molecular Weight:
412.7020 Da
SMILES:
C/C=C(/CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey:
OSELKOCHBMDKEJ-APCSMPPYSA-N
InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
Calculated Properties
ALogP:
7.945 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8621 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002193
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Stigmastane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.