[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate

C38H52N4O6 — CID 11513066

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate (PubChem CID 11513066) has the molecular formula C38H52N4O6 and a molecular weight of 660.86 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate
• PubChem CID: 11513066
• Molecular Formula: C38H52N4O6
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.39
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate
• SMILES: C[C@H](CCC(=O)NN)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C
• InChI: InChI=1S/C38H52N4O6/c1-23(14-17-33(44)42-39)28-15-16-29-34-30(22-32(38(28,29)3)48-36(46)41-26-12-8-5-9-13-26)37(2)19-18-27(43)20-24(37)21-31(34)47-35(45)40-25-10-6-4-7-11-25/h4-13,23-24,27-32,34,43H,14-22,39H2,1-3H3,(H,40,45)(H,41,46)(H,42,44)/t23-,24+,27-,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1
• InChIKey: MBAGQUYKVHDGOT-DMGFFQPBSA-N
• XLogP: 6.87
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate?

The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate (CID 11513066) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate.

What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate?

The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate is C[C@H](CCC(=O)NN)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Nc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate?

The InChIKey is MBAGQUYKVHDGOT-DMGFFQPBSA-N. The full InChI is InChI=1S/C38H52N4O6/c1-23(14-17-33(44)42-39)28-15-16-29-34-30(22-32(38(28,29)3)48-36(46)41-26-12-8-5-9-13-26)37(2)19-18-27(43)20-24(37)21-31(34)47-35(45)40-25-10-6-4-7-11-25/h4-13,23-24,27-32,34,43H,14-22,39H2,1-3H3,(H,40,45)(H,41,46)(H,42,44)/t23-,24+,27-,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate?

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate has a molecular weight of 660.86 g/mol, XLogP of 6.87, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate is sourced from PubChem (CID 11513066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).