2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol

C29H50O — CID 162848504

About 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol

2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol (PubChem CID 162848504) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol
• PubChem CID: 162848504
• Molecular Formula: C29H50O
• Molecular Weight: 414.72 g/mol
• Exact Mass: 414.39
• IUPAC Name: 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol
• SMILES: CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCO
• InChI: InChI=1S/C29H50O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h9,20-21,23-24,30H,10-19H2,1-8H3/t21-,23+,24+,26+,27-,28+,29+/m0/s1
• InChIKey: BHKMVTWFPTXYHT-RAKFAECUSA-N
• XLogP: 8.03
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.72
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
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 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol?

The IUPAC name of 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol (CID 162848504) is 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol.

What is the SMILES notation for 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol?

The canonical SMILES for 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol is CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCO.

What is the InChIKey of 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol?

The InChIKey is BHKMVTWFPTXYHT-RAKFAECUSA-N. The full InChI is InChI=1S/C29H50O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h9,20-21,23-24,30H,10-19H2,1-8H3/t21-,23+,24+,26+,27-,28+,29+/m0/s1.

What are the key properties of 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol?

2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol has a molecular weight of 414.72 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol is sourced from PubChem (CID 162848504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).