[(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate

C34H60N2O2 — CID 169146283

About [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate

[(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate (PubChem CID 169146283) has the molecular formula C34H60N2O2 and a molecular weight of 528.87 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate
• PubChem CID: 169146283
• Molecular Formula: C34H60N2O2
• Molecular Weight: 528.87 g/mol
• Exact Mass: 528.47
• IUPAC Name: [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate
• SMILES: CCC(CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C34H60N2O2/c1-9-24(22(2)3)11-10-23(4)28-14-15-29-27-13-12-25-20-26(38-31(37)36-21-32(5,6)35)16-18-33(25,7)30(27)17-19-34(28,29)8/h12,22-24,26-30H,9-11,13-21,35H2,1-8H3,(H,36,37)/t23-,24?,26+,27+,28?,29+,30+,33+,34-/m1/s1
• InChIKey: ZCLNZBBQENBXSB-OMOUZXRUSA-N
• XLogP: 8.50
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.87
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
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 [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate (CID 169146283) is [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate is CCC(CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC(C)(C)N)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate?

The InChIKey is ZCLNZBBQENBXSB-OMOUZXRUSA-N. The full InChI is InChI=1S/C34H60N2O2/c1-9-24(22(2)3)11-10-23(4)28-14-15-29-27-13-12-25-20-26(38-31(37)36-21-32(5,6)35)16-18-33(25,7)30(27)17-19-34(28,29)8/h12,22-24,26-30H,9-11,13-21,35H2,1-8H3,(H,36,37)/t23-,24?,26+,27+,28?,29+,30+,33+,34-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate?

[(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate has a molecular weight of 528.87 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-amino-2-methylpropyl)carbamate is sourced from PubChem (CID 169146283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).