(4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one

C27H46O2 — CID 167490361

About (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one

(4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one (PubChem CID 167490361) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one.

Molecular Properties

• Compound Name: (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
• PubChem CID: 167490361
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
• SMILES: CC(C)(O)CCCCC1CCCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C27H46O2/c1-25(2,29)15-6-5-8-19-9-7-10-23-22-12-11-20-18-21(28)13-16-27(20,4)24(22)14-17-26(19,23)3/h19-20,22-24,29H,5-18H2,1-4H3/t19?,20?,22?,23?,24?,26-,27+/m1/s1
• InChIKey: DKFVHMGDOZCPCL-FXFWBXPPSA-N
• XLogP: 6.94
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one?

The IUPAC name of (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one (CID 167490361) is (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one.

What is the SMILES notation for (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one?

The canonical SMILES for (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one is CC(C)(O)CCCCC1CCCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one?

The InChIKey is DKFVHMGDOZCPCL-FXFWBXPPSA-N. The full InChI is InChI=1S/C27H46O2/c1-25(2,29)15-6-5-8-19-9-7-10-23-22-12-11-20-18-21(28)13-16-27(20,4)24(22)14-17-26(19,23)3/h19-20,22-24,29H,5-18H2,1-4H3/t19?,20?,22?,23?,24?,26-,27+/m1/s1.

What are the key properties of (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one?

(4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one has a molecular weight of 402.66 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one is sourced from PubChem (CID 167490361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).