[(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate

C41H75NO8 — CID 164831464

About [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate

[(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 164831464) has the molecular formula C41H75NO8 and a molecular weight of 710.05 g/mol. Its IUPAC name is [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 164831464
• Molecular Formula: C41H75NO8
• Molecular Weight: 710.05 g/mol
• Exact Mass: 709.55
• IUPAC Name: [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: COCC(O)COCCOCCOCCOCCCNC(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CCC2[C@@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C41H75NO8/c1-30(2)9-7-10-31(3)36-13-14-37-35-12-11-32-27-34(15-17-40(32,4)38(35)16-18-41(36,37)5)50-39(44)42-19-8-20-46-21-22-47-23-24-48-25-26-49-29-33(43)28-45-6/h30-38,43H,7-29H2,1-6H3,(H,42,44)/t31-,32?,33?,34-,35?,36?,37?,38?,40-,41+/m0/s1
• InChIKey: NSZKYUYHRNMTTL-CVMCZWCTSA-N
• XLogP: 7.67
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.05
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate (CID 164831464) is [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate is COCC(O)COCCOCCOCCOCCCNC(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CCC2[C@@H](C)CCCC(C)C)C1.

What is the InChIKey of [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is NSZKYUYHRNMTTL-CVMCZWCTSA-N. The full InChI is InChI=1S/C41H75NO8/c1-30(2)9-7-10-31(3)36-13-14-37-35-12-11-32-27-34(15-17-40(32,4)38(35)16-18-41(36,37)5)50-39(44)42-19-8-20-46-21-22-47-23-24-48-25-26-49-29-33(43)28-45-6/h30-38,43H,7-29H2,1-6H3,(H,42,44)/t31-,32?,33?,34-,35?,36?,37?,38?,40-,41+/m0/s1.

What are the key properties of [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

[(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 710.05 g/mol, XLogP of 7.67, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 164831464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).