benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate

C37H51NO5 — CID 604692

About benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate

benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate (PubChem CID 604692) has the molecular formula C37H51NO5 and a molecular weight of 589.82 g/mol. Its IUPAC name is benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate
• PubChem CID: 604692
• Molecular Formula: C37H51NO5
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.38
• IUPAC Name: benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate
• SMILES: CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC(=O)C2C(C)C2CCC(C)CN2C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C37H51NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,12,23-24,28-32,34H,11,13-22H2,1-5H3
• InChIKey: HZUJQHPSOVCJNP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate (CID 604692) is benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC(=O)C2C(C)C2CCC(C)CN2C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?

The InChIKey is HZUJQHPSOVCJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,12,23-24,28-32,34H,11,13-22H2,1-5H3.

What are the key properties of benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate?

benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 589.82 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[1-(3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 604692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).