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

C41H73NO7 — CID 58590365

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

[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 58590365) has the molecular formula C41H73NO7 and a molecular weight of 692.03 g/mol. Its IUPAC name is [(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 58590365
• Molecular Formula: C41H73NO7
• Molecular Weight: 692.03 g/mol
• Exact Mass: 691.54
• IUPAC Name: [(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: CCC(O)COCCOCCOCCOCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C41H73NO7/c1-7-33(43)29-48-27-26-47-25-24-46-23-22-45-21-9-20-42-39(44)49-34-16-18-40(5)32(28-34)12-13-35-37-15-14-36(31(4)11-8-10-30(2)3)41(37,6)19-17-38(35)40/h12,30-31,33-38,43H,7-11,13-29H2,1-6H3,(H,42,44)/t31-,33?,34-,35?,36?,37?,38?,40-,41+/m0/s1
• InChIKey: NURUUYBOLUQUEV-YDWYJVBJSA-N
• XLogP: 8.35
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.03
LogP ≤ 5	8.35
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-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of [(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate (CID 58590365) is [(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate.

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

The canonical SMILES for [(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate is CCC(O)COCCOCCOCCOCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1.

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

The InChIKey is NURUUYBOLUQUEV-YDWYJVBJSA-N. The full InChI is InChI=1S/C41H73NO7/c1-7-33(43)29-48-27-26-47-25-24-46-23-22-45-21-9-20-42-39(44)49-34-16-18-40(5)32(28-34)12-13-35-37-15-14-36(31(4)11-8-10-30(2)3)41(37,6)19-17-38(35)40/h12,30-31,33-38,43H,7-11,13-29H2,1-6H3,(H,42,44)/t31-,33?,34-,35?,36?,37?,38?,40-,41+/m0/s1.

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

[(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 692.03 g/mol, XLogP of 8.35, 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-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 58590365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).