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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide

C35H59NO3S — CID 177071308

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]sulfanyl]-N-[2-(3-oxobutoxy)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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide (PubChem CID 177071308) has the molecular formula C35H59NO3S and a molecular weight of 573.93 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]sulfanyl]-N-[2-(3-oxobutoxy)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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide
• PubChem CID: 177071308
• Molecular Formula: C35H59NO3S
• Molecular Weight: 573.93 g/mol
• Exact Mass: 573.42
• 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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide
• SMILES: CC(=O)CCOCCNC(=O)CSC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C35H59NO3S/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-27-22-28(14-17-34(27,5)32(29)15-18-35(30,31)6)40-23-33(38)36-19-21-39-20-16-26(4)37/h10,24-25,28-32H,7-9,11-23H2,1-6H3,(H,36,38)/t25-,28?,29+,30-,31+,32+,34+,35-/m1/s1
• InChIKey: SKKJPUUIVRVQDE-AGQNPBTHSA-N
• XLogP: 8.24
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.93
LogP ≤ 5	8.24
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]sulfanyl]-N-[2-(3-oxobutoxy)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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide (CID 177071308) 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]sulfanyl]-N-[2-(3-oxobutoxy)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]sulfanyl]-N-[2-(3-oxobutoxy)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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide is CC(=O)CCOCCNC(=O)CSC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide?

The InChIKey is SKKJPUUIVRVQDE-AGQNPBTHSA-N. The full InChI is InChI=1S/C35H59NO3S/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-27-22-28(14-17-34(27,5)32(29)15-18-35(30,31)6)40-23-33(38)36-19-21-39-20-16-26(4)37/h10,24-25,28-32H,7-9,11-23H2,1-6H3,(H,36,38)/t25-,28?,29+,30-,31+,32+,34+,35-/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]sulfanyl]-N-[2-(3-oxobutoxy)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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide has a molecular weight of 573.93 g/mol, XLogP of 8.24, 14 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]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide is sourced from PubChem (CID 177071308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).