[(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate

C58H75NO6 — CID 59704279

About [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate

[(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate (PubChem CID 59704279) has the molecular formula C58H75NO6 and a molecular weight of 882.24 g/mol. Its IUPAC name is [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate
• PubChem CID: 59704279
• Molecular Formula: C58H75NO6
• Molecular Weight: 882.24 g/mol
• Exact Mass: 881.56
• IUPAC Name: [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate
• SMILES: COc1ccc(C(OCCC(O)c2ccc(NC(=O)O[C@@H]3CC[C@]4(C)C(=CCC5C6CCC(C(C)CCCC(C)C)[C@]6(C)CCC54)C3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C58H75NO6/c1-39(2)12-11-13-40(3)51-30-31-52-50-29-22-45-38-49(32-35-56(45,4)53(50)33-36-57(51,52)5)65-55(61)59-46-23-16-41(17-24-46)54(60)34-37-64-58(42-14-9-8-10-15-42,43-18-25-47(62-6)26-19-43)44-20-27-48(63-7)28-21-44/h8-10,14-28,39-40,49-54,60H,11-13,29-38H2,1-7H3,(H,59,61)/t40?,49-,50?,51?,52?,53?,54?,56-,57+/m1/s1
• InChIKey: SEUCPJAQSYDDNK-QSTBOAEDSA-N
• XLogP: 14.09
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.24
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate?

The IUPAC name of [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate (CID 59704279) is [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate.

What is the SMILES notation for [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate?

The canonical SMILES for [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate is COc1ccc(C(OCCC(O)c2ccc(NC(=O)O[C@@H]3CC[C@]4(C)C(=CCC5C6CCC(C(C)CCCC(C)C)[C@]6(C)CCC54)C3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate?

The InChIKey is SEUCPJAQSYDDNK-QSTBOAEDSA-N. The full InChI is InChI=1S/C58H75NO6/c1-39(2)12-11-13-40(3)51-30-31-52-50-29-22-45-38-49(32-35-56(45,4)53(50)33-36-57(51,52)5)65-55(61)59-46-23-16-41(17-24-46)54(60)34-37-64-58(42-14-9-8-10-15-42,43-18-25-47(62-6)26-19-43)44-20-27-48(63-7)28-21-44/h8-10,14-28,39-40,49-54,60H,11-13,29-38H2,1-7H3,(H,59,61)/t40?,49-,50?,51?,52?,53?,54?,56-,57+/m1/s1.

What are the key properties of [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate?

[(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate has a molecular weight of 882.24 g/mol, XLogP of 14.09, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,10S,13S)-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-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate is sourced from PubChem (CID 59704279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).