2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide

C37H63NO4 — CID 177071307

About 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide

2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide (PubChem CID 177071307) has the molecular formula C37H63NO4 and a molecular weight of 585.91 g/mol. Its IUPAC name is 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide
• PubChem CID: 177071307
• Molecular Formula: C37H63NO4
• Molecular Weight: 585.91 g/mol
• Exact Mass: 585.48
• IUPAC Name: 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCC(=O)NCCOCCC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H63NO4/c1-25(2)9-8-10-27(5)31-13-14-32-30-12-11-28-23-29(15-18-36(28,6)33(30)16-19-37(31,32)7)42-24-35(40)38-20-22-41-21-17-34(39)26(3)4/h11,25-27,29-33H,8-10,12-24H2,1-7H3,(H,38,40)/t27-,29?,30+,31-,32+,33+,36+,37-/m1/s1
• InChIKey: JFIKTOMJFXDULD-KCYGUDHYSA-N
• XLogP: 8.16
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.91
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide?

The IUPAC name of 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide (CID 177071307) is 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide.

What is the SMILES notation for 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide?

The canonical SMILES for 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCC(=O)NCCOCCC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide?

The InChIKey is JFIKTOMJFXDULD-KCYGUDHYSA-N. The full InChI is InChI=1S/C37H63NO4/c1-25(2)9-8-10-27(5)31-13-14-32-30-12-11-28-23-29(15-18-36(28,6)33(30)16-19-37(31,32)7)42-24-35(40)38-20-22-41-21-17-34(39)26(3)4/h11,25-27,29-33H,8-10,12-24H2,1-7H3,(H,38,40)/t27-,29?,30+,31-,32+,33+,36+,37-/m1/s1.

What are the key properties of 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide?

2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide has a molecular weight of 585.91 g/mol, XLogP of 8.16, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(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]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide is sourced from PubChem (CID 177071307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).