[(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate

C40H71NO7 — CID 163438552

About [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate

[(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 163438552) has the molecular formula C40H71NO7 and a molecular weight of 678.01 g/mol. Its IUPAC name is [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 163438552
• Molecular Formula: C40H71NO7
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.52
• IUPAC Name: [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: CC(C)CCCCC1CCC2C3CC=C4C[C@@H](OC(=O)NCCCOCCOCCOCCOCC(C)CO)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C40H71NO7/c1-30(2)9-6-7-10-32-12-14-36-35-13-11-33-27-34(15-17-40(33,5)37(35)16-18-39(32,36)4)48-38(43)41-19-8-20-44-21-22-45-23-24-46-25-26-47-29-31(3)28-42/h11,30-32,34-37,42H,6-10,12-29H2,1-5H3,(H,41,43)/t31?,32?,34-,35?,36?,37?,39+,40-/m0/s1
• InChIKey: AWOVYNYLSOLROV-OKSGZMICSA-N
• XLogP: 7.96
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
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,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate (CID 163438552) is [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate is CC(C)CCCCC1CCC2C3CC=C4C[C@@H](OC(=O)NCCCOCCOCCOCCOCC(C)CO)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is AWOVYNYLSOLROV-OKSGZMICSA-N. The full InChI is InChI=1S/C40H71NO7/c1-30(2)9-6-7-10-32-12-14-36-35-13-11-33-27-34(15-17-40(33,5)37(35)16-18-39(32,36)4)48-38(43)41-19-8-20-44-21-22-45-23-24-46-25-26-47-29-31(3)28-42/h11,30-32,34-37,42H,6-10,12-29H2,1-5H3,(H,41,43)/t31?,32?,34-,35?,36?,37?,39+,40-/m0/s1.

What are the key properties of [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

[(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 678.01 g/mol, XLogP of 7.96, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 163438552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).