[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate

C42H69N2O4P — CID 68747454

About [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate

[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate (PubChem CID 68747454) has the molecular formula C42H69N2O4P and a molecular weight of 697.00 g/mol. Its IUPAC name is [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate
• PubChem CID: 68747454
• Molecular Formula: C42H69N2O4P
• Molecular Weight: 697.00 g/mol
• Exact Mass: 696.50
• IUPAC Name: [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate
• SMILES: COP(OCc1ccc(NC(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C42H69N2O4P/c1-28(2)12-11-13-31(7)37-20-21-38-36-19-16-33-26-35(22-24-41(33,8)39(36)23-25-42(37,38)9)48-40(45)43-34-17-14-32(15-18-34)27-47-49(46-10)44(29(3)4)30(5)6/h14-18,28-31,35-39H,11-13,19-27H2,1-10H3,(H,43,45)/t31-,35?,36?,37-,38?,39?,41+,42-,49?/m1/s1
• InChIKey: KEPUZRDREDCFMA-FQCJFSBKSA-N
• XLogP: 12.15
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.00
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate?

The IUPAC name of [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate (CID 68747454) is [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate.

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

The canonical SMILES for [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate is COP(OCc1ccc(NC(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1)N(C(C)C)C(C)C.

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

The InChIKey is KEPUZRDREDCFMA-FQCJFSBKSA-N. The full InChI is InChI=1S/C42H69N2O4P/c1-28(2)12-11-13-31(7)37-20-21-38-36-19-16-33-26-35(22-24-41(33,8)39(36)23-25-42(37,38)9)48-40(45)43-34-17-14-32(15-18-34)27-47-49(46-10)44(29(3)4)30(5)6/h14-18,28-31,35-39H,11-13,19-27H2,1-10H3,(H,43,45)/t31-,35?,36?,37-,38?,39?,41+,42-,49?/m1/s1.

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

[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate has a molecular weight of 697.00 g/mol, XLogP of 12.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[[di(propan-2-yl)amino]-methoxyphosphanyl]oxymethyl]phenyl]carbamate is sourced from PubChem (CID 68747454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).