SCS-C003840
(3aR,5E,9E,11S,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-11-ol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Dolabellane diterpenoids
Chemical Structure
![Structure of (3aR,5E,9E,11S,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-11-ol](/scsmarinenp/static/images/structures/SCS-C003840.png)
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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
Spongodes sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Spongodes
Species
NA
Sanya Bay
DOI:
10.1080/14786410601130034
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.42
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C/C1=C\C[C@]2(C)CC=C(C(C)C)[C@H]2C[C@H](O)/C(C)=C/CC1
InChIKey:
KSVDNHWGPZWBOF-FOGFWPELSA-N
InChI:
InChI=1S/C20H32O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)19(21)13-18(17)20/h8-10,14,18-19,21H,6-7,11-13H2,1-5H3/b15-9+,16-8+/t18-,19+,20-/m1/s1
Calculated Properties
ALogP:
5.423 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003840
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Dolabellane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.