[(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate

C62H110N2O6 — CID 167032596

About [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate

[(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate (PubChem CID 167032596) has the molecular formula C62H110N2O6 and a molecular weight of 979.57 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 167032596
• Molecular Formula: C62H110N2O6
• Molecular Weight: 979.57 g/mol
• Exact Mass: 978.84
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCOCC(CN1CCCC1C)OCCOCCOCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C62H110N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41-68-49-55(48-64-40-27-30-52(64)5)69-46-45-67-44-43-66-42-39-63-60(65)70-54-35-37-61(6)53(47-54)31-32-56-58-34-33-57(51(4)29-26-28-50(2)3)62(58,7)38-36-59(56)61/h12-13,15-16,31,50-52,54-59H,8-11,14,17-30,32-49H2,1-7H3,(H,63,65)/b13-12-,16-15-/t51-,52?,54+,55?,56+,57-,58+,59+,61+,62-/m1/s1
• InChIKey: XGRSISSXCMMLPN-RCWRKPMRSA-N
• XLogP: 15.64
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.57
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate (CID 167032596) is [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCCCOCC(CN1CCCC1C)OCCOCCOCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

The InChIKey is XGRSISSXCMMLPN-RCWRKPMRSA-N. The full InChI is InChI=1S/C62H110N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41-68-49-55(48-64-40-27-30-52(64)5)69-46-45-67-44-43-66-42-39-63-60(65)70-54-35-37-61(6)53(47-54)31-32-56-58-34-33-57(51(4)29-26-28-50(2)3)62(58,7)38-36-59(56)61/h12-13,15-16,31,50-52,54-59H,8-11,14,17-30,32-49H2,1-7H3,(H,63,65)/b13-12-,16-15-/t51-,52?,54+,55?,56+,57-,58+,59+,61+,62-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate?

[(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate has a molecular weight of 979.57 g/mol, XLogP of 15.64, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,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-[2-[2-[2-[1-[(11Z,14Z)-icosa-11,14-dienoxy]-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167032596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).