(4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one

C35H61NO3 — CID 51012198

About (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one

(4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one (PubChem CID 51012198) has the molecular formula C35H61NO3 and a molecular weight of 543.88 g/mol. Its IUPAC name is (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one.

Molecular Properties

• Compound Name: (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
• PubChem CID: 51012198
• Molecular Formula: C35H61NO3
• Molecular Weight: 543.88 g/mol
• Exact Mass: 543.47
• IUPAC Name: (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
• SMILES: CCCCN(C)OCCCCCCCCCCC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC[C@@H]3O)C12
• InChI: InChI=1S/C35H61NO3/c1-5-6-23-36(4)39-24-14-12-10-8-7-9-11-13-16-27-25-28-26-29(37)19-21-34(28,2)31-20-22-35(3)30(33(27)31)17-15-18-32(35)38/h26-27,30-33,38H,5-25H2,1-4H3/t27?,30?,31?,32-,33?,34-,35-/m0/s1
• InChIKey: GQGXCLSVTGBPLN-HJCKELOVSA-N
• XLogP: 8.67
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.88
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?

The IUPAC name of (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one (CID 51012198) is (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one.

What is the SMILES notation for (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?

The canonical SMILES for (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one is CCCCN(C)OCCCCCCCCCCC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC[C@@H]3O)C12.

What is the InChIKey of (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?

The InChIKey is GQGXCLSVTGBPLN-HJCKELOVSA-N. The full InChI is InChI=1S/C35H61NO3/c1-5-6-23-36(4)39-24-14-12-10-8-7-9-11-13-16-27-25-28-26-29(37)19-21-34(28,2)31-20-22-35(3)30(33(27)31)17-15-18-32(35)38/h26-27,30-33,38H,5-25H2,1-4H3/t27?,30?,31?,32-,33?,34-,35-/m0/s1.

What are the key properties of (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?

(4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one has a molecular weight of 543.88 g/mol, XLogP of 8.67, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one is sourced from PubChem (CID 51012198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).