3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C43H81NO3 — CID 144911718

About 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 144911718) has the molecular formula C43H81NO3 and a molecular weight of 660.12 g/mol. Its IUPAC name is 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 144911718
• Molecular Formula: C43H81NO3
• Molecular Weight: 660.12 g/mol
• Exact Mass: 659.62
• IUPAC Name: 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCCCCCCOC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.CCCCOCC(CO)N(C)C
• InChI: InChI=1S/C34H60O.C9H21NO2/c1-6-7-8-9-10-13-24-35-29-20-22-34(5)28(25-29)16-18-30-31-19-17-27(15-12-11-14-26(2)3)33(31,4)23-21-32(30)34;1-4-5-6-12-8-9(7-11)10(2)3/h16,26-27,29-32H,6-15,17-25H2,1-5H3;9,11H,4-8H2,1-3H3
• InChIKey: LHCXSKZLMGWIOU-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.12
LogP ≤ 5	11.25
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 144911718) is 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCCCCCCOC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.CCCCOCC(CO)N(C)C.

What is the InChIKey of 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is LHCXSKZLMGWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O.C9H21NO2/c1-6-7-8-9-10-13-24-35-29-20-22-34(5)28(25-29)16-18-30-31-19-17-27(15-12-11-14-26(2)3)33(31,4)23-21-32(30)34;1-4-5-6-12-8-9(7-11)10(2)3/h16,26-27,29-32H,6-15,17-25H2,1-5H3;9,11H,4-8H2,1-3H3.

What are the key properties of 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 660.12 g/mol, XLogP of 11.25, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-2-(dimethylamino)propan-1-ol;10,13-dimethyl-17-(5-methylhexyl)-3-octoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 144911718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).