3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one

C28H40O2 — CID 5376563

IUPAC3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one
SMILESCc1c2c(cc3c1CCC1(C)C(C(C)/C=C/C(C)C(C)C)CC(=O)C31O)CCCC2
InChIInChI=1S/C28H40O2/c1-17(2)18(3)11-12-19(4)24-16-26(29)28(30)25-15-21-9-7-8-10-22(21)20(5)23(25)13-14-27(24,28)6/h11-12,15,17-19,24,30H,7-10,13-14,16H2,1-6H3/b12-11+
InChIKeyFRJKTKNFEGQQRJ-VAWYXSNFSA-N
MW408.63 g/mol
LogP6.09
Rot. Bonds4

About 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one

3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one (PubChem CID 5376563) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one.

Molecular Properties

Compound Name3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one
PubChem CID5376563
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one
SMILESCc1c2c(cc3c1CCC1(C)C(C(C)/C=C/C(C)C(C)C)CC(=O)C31O)CCCC2
InChIInChI=1S/C28H40O2/c1-17(2)18(3)11-12-19(4)24-16-26(29)28(30)25-15-21-9-7-8-10-22(21)20(5)23(25)13-14-27(24,28)6/h11-12,15,17-19,24,30H,7-10,13-14,16H2,1-6H3/b12-11+
InChIKeyFRJKTKNFEGQQRJ-VAWYXSNFSA-N
XLogP6.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one?
The IUPAC name of 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one (CID 5376563) is 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one.
What is the SMILES notation for 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one?
The canonical SMILES for 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one is Cc1c2c(cc3c1CCC1(C)C(C(C)/C=C/C(C)C(C)C)CC(=O)C31O)CCCC2.
What is the InChIKey of 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one?
The InChIKey is FRJKTKNFEGQQRJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H40O2/c1-17(2)18(3)11-12-19(4)24-16-26(29)28(30)25-15-21-9-7-8-10-22(21)20(5)23(25)13-14-27(24,28)6/h11-12,15,17-19,24,30H,7-10,13-14,16H2,1-6H3/b12-11+.
What are the key properties of 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one?
3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one has a molecular weight of 408.63 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5,6-dimethylhept-3-en-2-yl]-11b-hydroxy-3a,6-dimethyl-2,3,4,5,7,8,9,10-octahydrocyclopenta[a]anthracen-1-one is sourced from PubChem (CID 5376563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).