[(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide

C57H106N2O9 — CID 158034856

About [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide

[(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide (PubChem CID 158034856) has the molecular formula C57H106N2O9 and a molecular weight of 963.48 g/mol. Its IUPAC name is [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide.

Molecular Properties

• Compound Name: [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide
• PubChem CID: 158034856
• Molecular Formula: C57H106N2O9
• Molecular Weight: 963.48 g/mol
• Exact Mass: 962.79
• IUPAC Name: [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide
• SMILES: CCCCCCCCCCC(=O)NCCCOCC(O)CCOCC.CCOCCOCCOCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C37H65NO5.C20H41NO4/c1-7-40-22-23-42-25-24-41-21-9-20-38-35(39)43-30-16-18-36(5)29(26-30)12-13-31-33-15-14-32(28(4)11-8-10-27(2)3)37(33,6)19-17-34(31)36;1-3-5-6-7-8-9-10-11-13-20(23)21-15-12-16-25-18-19(22)14-17-24-4-2/h12,27-28,30-34H,7-11,13-26H2,1-6H3,(H,38,39);19,22H,3-18H2,1-2H3,(H,21,23)/t28-,30+,31?,32-,33?,34?,36+,37-;/m1./s1
• InChIKey: FHPWDQASGGWLFK-GYFLXMTGSA-N
• XLogP: 12.41
• TPSA: 133.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.48
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide?

The IUPAC name of [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide (CID 158034856) is [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide.

What is the SMILES notation for [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide?

The canonical SMILES for [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide is CCCCCCCCCCC(=O)NCCCOCC(O)CCOCC.CCOCCOCCOCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide?

The InChIKey is FHPWDQASGGWLFK-GYFLXMTGSA-N. The full InChI is InChI=1S/C37H65NO5.C20H41NO4/c1-7-40-22-23-42-25-24-41-21-9-20-38-35(39)43-30-16-18-36(5)29(26-30)12-13-31-33-15-14-32(28(4)11-8-10-27(2)3)37(33,6)19-17-34(31)36;1-3-5-6-7-8-9-10-11-13-20(23)21-15-12-16-25-18-19(22)14-17-24-4-2/h12,27-28,30-34H,7-11,13-26H2,1-6H3,(H,38,39);19,22H,3-18H2,1-2H3,(H,21,23)/t28-,30+,31?,32-,33?,34?,36+,37-;/m1./s1.

What are the key properties of [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide?

[(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide has a molecular weight of 963.48 g/mol, XLogP of 12.41, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,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-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]carbamate;N-[3-(4-ethoxy-2-hydroxybutoxy)propyl]undecanamide is sourced from PubChem (CID 158034856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).