[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate

C59H82N2O6 — CID 163900535

About [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate (PubChem CID 163900535) has the molecular formula C59H82N2O6 and a molecular weight of 915.31 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
• PubChem CID: 163900535
• Molecular Formula: C59H82N2O6
• Molecular Weight: 915.31 g/mol
• Exact Mass: 914.62
• IUPAC Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
• SMILES: COc1ccc(C(OCC2CN(C(=O)CCCCCNC(=O)O[C@H]3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C59H82N2O6/c1-41(2)17-16-18-42(3)51-30-31-52-50-29-26-47-37-49(32-34-57(47,4)53(50)33-35-58(51,52)5)67-56(64)60-36-15-9-14-23-55(63)61-38-43(54(62)39-61)40-66-59(44-19-10-7-11-20-44,45-21-12-8-13-22-45)46-24-27-48(65-6)28-25-46/h7-8,10-13,19-22,24-28,41-43,49-54,62H,9,14-18,23,29-40H2,1-6H3,(H,60,64)/t42?,43?,49-,50?,51+,52?,53?,54?,57-,58+/m0/s1
• InChIKey: NTJJMEGBUFHZPV-SQPJFJKXSA-N
• XLogP: 12.52
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.31
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate?

The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate (CID 163900535) is [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate.

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

The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate is COc1ccc(C(OCC2CN(C(=O)CCCCCNC(=O)O[C@H]3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2O)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is NTJJMEGBUFHZPV-SQPJFJKXSA-N. The full InChI is InChI=1S/C59H82N2O6/c1-41(2)17-16-18-42(3)51-30-31-52-50-29-26-47-37-49(32-34-57(47,4)53(50)33-35-58(51,52)5)67-56(64)60-36-15-9-14-23-55(63)61-38-43(54(62)39-61)40-66-59(44-19-10-7-11-20-44,45-21-12-8-13-22-45)46-24-27-48(65-6)28-25-46/h7-8,10-13,19-22,24-28,41-43,49-54,62H,9,14-18,23,29-40H2,1-6H3,(H,60,64)/t42?,43?,49-,50?,51+,52?,53?,54?,57-,58+/m0/s1.

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

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 915.31 g/mol, XLogP of 12.52, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 163900535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).