(3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one

C28H40O2 — CID 156582691

About (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one

(3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one (PubChem CID 156582691) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one.

Molecular Properties

• Compound Name: (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one
• PubChem CID: 156582691
• Molecular Formula: C28H40O2
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.30
• IUPAC Name: (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one
• SMILES: Cc1c2c(cc3c1CC[C@@]1(C)[C@@H]3C(=O)C[C@@H]1[C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H](O)C2
• InChI: InChI=1S/C28H40O2/c1-16(2)17(3)7-8-18(4)25-15-26(30)27-24-13-20-9-10-21(29)14-23(20)19(5)22(24)11-12-28(25,27)6/h7-8,13,16-18,21,25,27,29H,9-12,14-15H2,1-6H3/b8-7+/t17-,18+,21-,25+,27-,28+/m0/s1
• InChIKey: JBSYPRKUCCJMCD-MAXZUTONSA-N
• XLogP: 5.95
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one?

The IUPAC name of (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one (CID 156582691) is (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one.

What is the SMILES notation for (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one?

The canonical SMILES for (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one is Cc1c2c(cc3c1CC[C@@]1(C)[C@@H]3C(=O)C[C@@H]1[C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H](O)C2.

What is the InChIKey of (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one?

The InChIKey is JBSYPRKUCCJMCD-MAXZUTONSA-N. The full InChI is InChI=1S/C28H40O2/c1-16(2)17(3)7-8-18(4)25-15-26(30)27-24-13-20-9-10-21(29)14-23(20)19(5)22(24)11-12-28(25,27)6/h7-8,13,16-18,21,25,27,29H,9-12,14-15H2,1-6H3/b8-7+/t17-,18+,21-,25+,27-,28+/m0/s1.

What are the key properties of (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one?

(3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one has a molecular weight of 408.63 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,8S,11bS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-3a,6-dimethyl-3,4,5,7,8,9,10,11b-octahydro-2H-cyclopenta[a]anthracen-1-one is sourced from PubChem (CID 156582691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).