3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid

C24H34O3S — CID 87844175

About 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid

3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid (PubChem CID 87844175) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid.

Molecular Properties

• Compound Name: 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
• PubChem CID: 87844175
• Molecular Formula: C24H34O3S
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.22
• IUPAC Name: 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)S)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H34O3S/c1-14(25)17-7-8-18-15-4-6-19-16(5-9-22(27)28)21(26)11-13-24(19,3)20(15)10-12-23(17,18)2/h15,17-18,20H,4-13H2,1-3H3,(H,27,28)/t15-,17+,18-,20-,23+,24-/m0/s1
• InChIKey: HZEZMAHADFAVSL-KJBDTIBMSA-N
• XLogP: 5.33
• TPSA: 51.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid?

The IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid (CID 87844175) is 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid.

What is the SMILES notation for 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid?

The canonical SMILES for 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)S)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid?

The InChIKey is HZEZMAHADFAVSL-KJBDTIBMSA-N. The full InChI is InChI=1S/C24H34O3S/c1-14(25)17-7-8-18-15-4-6-19-16(5-9-22(27)28)21(26)11-13-24(19,3)20(15)10-12-23(17,18)2/h15,17-18,20H,4-13H2,1-3H3,(H,27,28)/t15-,17+,18-,20-,23+,24-/m0/s1.

What are the key properties of 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid?

3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid has a molecular weight of 402.60 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid is sourced from PubChem (CID 87844175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).