[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate

C32H51N3O3 — CID 176614943

About [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate

[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate (PubChem CID 176614943) has the molecular formula C32H51N3O3 and a molecular weight of 525.78 g/mol. Its IUPAC name is [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate
• PubChem CID: 176614943
• Molecular Formula: C32H51N3O3
• Molecular Weight: 525.78 g/mol
• Exact Mass: 525.39
• IUPAC Name: [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate
• SMILES: C/C(=N\OC(=O)N(CC(C)C)CC1NCCC1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H51N3O3/c1-20(2)18-35(19-29-21(3)13-16-33-29)30(37)38-34-22(4)26-9-10-27-25-8-7-23-17-24(36)11-14-31(23,5)28(25)12-15-32(26,27)6/h17,20-21,25-29,33H,7-16,18-19H2,1-6H3/b34-22+/t21?,25-,26+,27-,28-,29?,31-,32+/m0/s1
• InChIKey: VSXPQMUYMIUYMP-LGQPBIQJSA-N
• XLogP: 6.60
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate?

The IUPAC name of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate (CID 176614943) is [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate.

What is the SMILES notation for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate?

The canonical SMILES for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate is C/C(=N\OC(=O)N(CC(C)C)CC1NCCC1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate?

The InChIKey is VSXPQMUYMIUYMP-LGQPBIQJSA-N. The full InChI is InChI=1S/C32H51N3O3/c1-20(2)18-35(19-29-21(3)13-16-33-29)30(37)38-34-22(4)26-9-10-27-25-8-7-23-17-24(36)11-14-31(23,5)28(25)12-15-32(26,27)6/h17,20-21,25-29,33H,7-16,18-19H2,1-6H3/b34-22+/t21?,25-,26+,27-,28-,29?,31-,32+/m0/s1.

What are the key properties of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate?

[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate has a molecular weight of 525.78 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate is sourced from PubChem (CID 176614943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).