[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate

C24H32O4S — CID 101366921

About [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate

[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate (PubChem CID 101366921) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
• PubChem CID: 101366921
• Molecular Formula: C24H32O4S
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.20
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
• SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCCS)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H32O4S/c1-15(25)27-22-10-9-21-20-7-5-16-14-17(28-23(26)4-3-13-29)6-8-18(16)19(20)11-12-24(21,22)2/h6,8,14,19-22,29H,3-5,7,9-13H2,1-2H3/t19-,20-,21+,22+,24+/m1/s1
• InChIKey: INAIYWZIOQODOX-NTYLBUJVSA-N
• XLogP: 5.09
• TPSA: 52.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate (CID 101366921) is [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCCS)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate?

The InChIKey is INAIYWZIOQODOX-NTYLBUJVSA-N. The full InChI is InChI=1S/C24H32O4S/c1-15(25)27-22-10-9-21-20-7-5-16-14-17(28-23(26)4-3-13-29)6-8-18(16)19(20)11-12-24(21,22)2/h6,8,14,19-22,29H,3-5,7,9-13H2,1-2H3/t19-,20-,21+,22+,24+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate?

[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate has a molecular weight of 416.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate is sourced from PubChem (CID 101366921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).