1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine

C42H77NO3 — CID 75596398

About 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine

1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine (PubChem CID 75596398) has the molecular formula C42H77NO3 and a molecular weight of 644.08 g/mol. Its IUPAC name is 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine.

Molecular Properties

• Compound Name: 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine
• PubChem CID: 75596398
• Molecular Formula: C42H77NO3
• Molecular Weight: 644.08 g/mol
• Exact Mass: 643.59
• IUPAC Name: 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine
• SMILES: CCCCCCCCOCC(N)COCCCCOC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C42H77NO3/c1-7-8-9-10-11-12-26-44-30-35(43)31-45-27-13-14-28-46-36-22-24-41(5)34(29-36)18-19-37-39-21-20-38(33(4)17-15-16-32(2)3)42(39,6)25-23-40(37)41/h18,32-33,35-40H,7-17,19-31,43H2,1-6H3
• InChIKey: YKZQHRFOXFSSKS-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 53.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.08
LogP ≤ 5	10.91
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 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine?

The IUPAC name of 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine (CID 75596398) is 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine.

What is the SMILES notation for 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine?

The canonical SMILES for 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine is CCCCCCCCOCC(N)COCCCCOC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine?

The InChIKey is YKZQHRFOXFSSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77NO3/c1-7-8-9-10-11-12-26-44-30-35(43)31-45-27-13-14-28-46-36-22-24-41(5)34(29-36)18-19-37-39-21-20-38(33(4)17-15-16-32(2)3)42(39,6)25-23-40(37)41/h18,32-33,35-40H,7-17,19-31,43H2,1-6H3.

What are the key properties of 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine?

1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine has a molecular weight of 644.08 g/mol, XLogP of 10.91, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine is sourced from PubChem (CID 75596398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).