[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride

C30H38ClNO4 — CID 44586942

About [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride

[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride (PubChem CID 44586942) has the molecular formula C30H38ClNO4 and a molecular weight of 512.09 g/mol. Its IUPAC name is [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride.

Molecular Properties

• Compound Name: [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride
• PubChem CID: 44586942
• Molecular Formula: C30H38ClNO4
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.25
• IUPAC Name: [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride
• SMILES: COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
• InChI: InChI=1S/C30H37NO4.ClH/c1-34-24-10-7-21(8-11-24)17-28(32)35-25-12-9-23-18-27-30(33)14-3-2-13-29(30,26(23)19-25)15-16-31(27)20-22-5-4-6-22;/h7-12,19,22,27,33H,2-6,13-18,20H2,1H3;1H/t27-,29+,30-;/m1./s1
• InChIKey: YFCXGWXXHPSQBO-SOIASXTNSA-N
• XLogP: 5.24
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride?

The IUPAC name of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride (CID 44586942) is [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride.

What is the SMILES notation for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride?

The canonical SMILES for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride is COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl.

What is the InChIKey of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride?

The InChIKey is YFCXGWXXHPSQBO-SOIASXTNSA-N. The full InChI is InChI=1S/C30H37NO4.ClH/c1-34-24-10-7-21(8-11-24)17-28(32)35-25-12-9-23-18-27-30(33)14-3-2-13-29(30,26(23)19-25)15-16-31(27)20-22-5-4-6-22;/h7-12,19,22,27,33H,2-6,13-18,20H2,1H3;1H/t27-,29+,30-;/m1./s1.

What are the key properties of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride?

[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride has a molecular weight of 512.09 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 44586942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).