[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C31H46ClNO3 — CID 110177923

About [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110177923) has the molecular formula C31H46ClNO3 and a molecular weight of 516.17 g/mol. Its IUPAC name is [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

• Compound Name: [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
• PubChem CID: 110177923
• Molecular Formula: C31H46ClNO3
• Molecular Weight: 516.17 g/mol
• Exact Mass: 515.32
• IUPAC Name: [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
• SMILES: CC([NH2+]CCC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(O)c1ccccc1.[Cl-]
• InChI: InChI=1S/C31H45NO3.ClH/c1-20(29(35)21-7-5-4-6-8-21)32-18-15-28(34)27-12-11-25-24-10-9-22-19-23(33)13-16-30(22,2)26(24)14-17-31(25,27)3;/h4-8,12,20,22-26,29,32-33,35H,9-11,13-19H2,1-3H3;1H
• InChIKey: XCNDLNHDJJTTHB-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 74.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.17
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?

The IUPAC name of [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110177923) is [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

What is the SMILES notation for [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?

The canonical SMILES for [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(O)c1ccccc1.[Cl-].

What is the InChIKey of [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?

The InChIKey is XCNDLNHDJJTTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO3.ClH/c1-20(29(35)21-7-5-4-6-8-21)32-18-15-28(34)27-12-11-25-24-10-9-22-19-23(33)13-16-30(22,2)26(24)14-17-31(25,27)3;/h4-8,12,20,22-26,29,32-33,35H,9-11,13-19H2,1-3H3;1H.

What are the key properties of [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?

[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 516.17 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110177923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).