(1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride

C32H46ClNO3 — CID 110177951

About (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride (PubChem CID 110177951) has the molecular formula C32H46ClNO3 and a molecular weight of 528.18 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride.

Molecular Properties

• Compound Name: (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride
• PubChem CID: 110177951
• Molecular Formula: C32H46ClNO3
• Molecular Weight: 528.18 g/mol
• Exact Mass: 527.32
• IUPAC Name: (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride
• SMILES: CC1=C(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)C2(C)CCC3C(CC=C4CC(O)CCC43C)C2C1.[Cl-]
• InChI: InChI=1S/C32H45NO3.ClH/c1-20-18-27-25-11-10-23-19-24(34)12-15-31(23,3)26(25)13-16-32(27,4)29(20)28(35)14-17-33-21(2)30(36)22-8-6-5-7-9-22;/h5-10,21,24-27,30,33-34,36H,11-19H2,1-4H3;1H
• InChIKey: KCBXLMDUAYYOJJ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 74.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.18
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride?

The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride (CID 110177951) is (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride.

What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride?

The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride is CC1=C(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)C2(C)CCC3C(CC=C4CC(O)CCC43C)C2C1.[Cl-].

What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride?

The InChIKey is KCBXLMDUAYYOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO3.ClH/c1-20-18-27-25-11-10-23-19-24(34)12-15-31(23,3)26(25)13-16-32(27,4)29(20)28(35)14-17-33-21(2)30(36)22-8-6-5-7-9-22;/h5-10,21,24-27,30,33-34,36H,11-19H2,1-4H3;1H.

What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride?

(1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride has a molecular weight of 528.18 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride is sourced from PubChem (CID 110177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).