[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate

C42H69N3O2 — CID 169146253

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate (PubChem CID 169146253) has the molecular formula C42H69N3O2 and a molecular weight of 648.03 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
• PubChem CID: 169146253
• Molecular Formula: C42H69N3O2
• Molecular Weight: 648.03 g/mol
• Exact Mass: 647.54
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CC56CC(N)(C5)C6)CC56CC(N)(C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C42H69N3O2/c1-7-29(27(2)3)9-8-28(4)33-12-13-34-32-11-10-30-18-31(14-16-37(30,5)35(32)15-17-38(33,34)6)47-36(46)45(25-39-19-41(43,20-39)21-39)26-40-22-42(44,23-40)24-40/h10,27-29,31-35H,7-9,11-26,43-44H2,1-6H3/t28-,29-,31+,32+,33-,34+,35+,37+,38-,39?,40?,41?,42?/m1/s1
• InChIKey: NRQNDXAGKZHPLA-YVZBDRMTSA-N
• XLogP: 9.23
• TPSA: 81.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.03
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate (CID 169146253) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CC56CC(N)(C5)C6)CC56CC(N)(C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?

The InChIKey is NRQNDXAGKZHPLA-YVZBDRMTSA-N. The full InChI is InChI=1S/C42H69N3O2/c1-7-29(27(2)3)9-8-28(4)33-12-13-34-32-11-10-30-18-31(14-16-37(30,5)35(32)15-17-38(33,34)6)47-36(46)45(25-39-19-41(43,20-39)21-39)26-40-22-42(44,23-40)24-40/h10,27-29,31-35H,7-9,11-26,43-44H2,1-6H3/t28-,29-,31+,32+,33-,34+,35+,37+,38-,39?,40?,41?,42?/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate has a molecular weight of 648.03 g/mol, XLogP of 9.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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,N-bis[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]carbamate is sourced from PubChem (CID 169146253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).