1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone

C30H48O2 — CID 158071137

About 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone

1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone (PubChem CID 158071137) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
• PubChem CID: 158071137
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
• SMILES: CC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O)C(C)[C@@H]4CCC3(C)[C@]1(C)CC2
• InChI: InChI=1S/C30H48O2/c1-19-21-10-13-29(7)25(27(21,5)12-11-24(19)32)9-8-22-23-18-26(3,4)14-16-30(23,20(2)31)17-15-28(22,29)6/h8,19,21,23-25,32H,9-18H2,1-7H3/t19?,21-,23?,24-,25?,27?,28+,29?,30+/m0/s1
• InChIKey: TYWOHMZLXSZHIX-GEPCLSJYSA-N
• XLogP: 7.35
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	7.35
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 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

The IUPAC name of 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone (CID 158071137) is 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone.

What is the SMILES notation for 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

The canonical SMILES for 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone is CC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O)C(C)[C@@H]4CCC3(C)[C@]1(C)CC2.

What is the InChIKey of 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

The InChIKey is TYWOHMZLXSZHIX-GEPCLSJYSA-N. The full InChI is InChI=1S/C30H48O2/c1-19-21-10-13-29(7)25(27(21,5)12-11-24(19)32)9-8-22-23-18-26(3,4)14-16-30(23,20(2)31)17-15-28(22,29)6/h8,19,21,23-25,32H,9-18H2,1-7H3/t19?,21-,23?,24-,25?,27?,28+,29?,30+/m0/s1.

What are the key properties of 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone has a molecular weight of 440.71 g/mol, XLogP of 7.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone is sourced from PubChem (CID 158071137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).