(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one

C28H42O — CID 143166259

About (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one

(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one (PubChem CID 143166259) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one.

Molecular Properties

• Compound Name: (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
• PubChem CID: 143166259
• Molecular Formula: C28H42O
• Molecular Weight: 394.64 g/mol
• Exact Mass: 394.32
• IUPAC Name: (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CCC[C@H]2C3C=CC4=CC(=O)CCC4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H42O/c1-19(2)8-6-9-20(3)24-10-7-11-25-23-13-12-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h8,12-13,18,20,23-26H,6-7,9-11,14-17H2,1-5H3/t20-,23?,24-,25+,26+,27?,28-/m1/s1
• InChIKey: PFPNMGWVRZQQQG-KMTRPEPDSA-N
• XLogP: 7.68
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.64
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?

The IUPAC name of (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one (CID 143166259) is (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one.

What is the SMILES notation for (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?

The canonical SMILES for (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one is CC(C)=CCC[C@@H](C)[C@H]1CCC[C@H]2C3C=CC4=CC(=O)CCC4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?

The InChIKey is PFPNMGWVRZQQQG-KMTRPEPDSA-N. The full InChI is InChI=1S/C28H42O/c1-19(2)8-6-9-20(3)24-10-7-11-25-23-13-12-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h8,12-13,18,20,23-26H,6-7,9-11,14-17H2,1-5H3/t20-,23?,24-,25+,26+,27?,28-/m1/s1.

What are the key properties of (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?

(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one has a molecular weight of 394.64 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 143166259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).