2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid

C24H34O5S — CID 57269396

About 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid

2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid (PubChem CID 57269396) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid
• PubChem CID: 57269396
• Molecular Formula: C24H34O5S
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid
• SMILES: CC(=O)SC(CC1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12)C(=O)O
• InChI: InChI=1S/C24H34O5S/c1-13(25)30-19(22(28)29)11-14-10-15-12-16(26)6-8-23(15,2)18-7-9-24(3)17(21(14)18)4-5-20(24)27/h12,14,17-21,27H,4-11H2,1-3H3,(H,28,29)/t14?,17-,18+,19?,20?,21-,23-,24-/m0/s1
• InChIKey: CKHWEHFWYNZVMZ-WRJCMCHMSA-N
• XLogP: 4.23
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid?

The IUPAC name of 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid (CID 57269396) is 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid.

What is the SMILES notation for 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid?

The canonical SMILES for 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid is CC(=O)SC(CC1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12)C(=O)O.

What is the InChIKey of 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid?

The InChIKey is CKHWEHFWYNZVMZ-WRJCMCHMSA-N. The full InChI is InChI=1S/C24H34O5S/c1-13(25)30-19(22(28)29)11-14-10-15-12-16(26)6-8-23(15,2)18-7-9-24(3)17(21(14)18)4-5-20(24)27/h12,14,17-21,27H,4-11H2,1-3H3,(H,28,29)/t14?,17-,18+,19?,20?,21-,23-,24-/m0/s1.

What are the key properties of 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid?

2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid has a molecular weight of 434.60 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid is sourced from PubChem (CID 57269396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).