[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate

C24H32O3S — CID 99572556

About [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate (PubChem CID 99572556) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
• PubChem CID: 99572556
• Molecular Formula: C24H32O3S
• Molecular Weight: 400.58 g/mol
• Exact Mass: 400.21
• IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
• SMILES: C[C@]12CC[C@H](OC(=O)c3cccs3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C24H32O3S/c1-23-11-9-16(27-22(26)20-4-3-13-28-20)14-15(23)5-6-17-18-7-8-21(25)24(18,2)12-10-19(17)23/h3-4,13,15-19H,5-12,14H2,1-2H3/t15-,16-,17-,18-,19-,23-,24-/m0/s1
• InChIKey: RUXMZJKPKQJENT-ZYCZNCTCSA-N
• XLogP: 5.89
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?

The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate (CID 99572556) is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?

The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate is C[C@]12CC[C@H](OC(=O)c3cccs3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?

The InChIKey is RUXMZJKPKQJENT-ZYCZNCTCSA-N. The full InChI is InChI=1S/C24H32O3S/c1-23-11-9-16(27-22(26)20-4-3-13-28-20)14-15(23)5-6-17-18-7-8-21(25)24(18,2)12-10-19(17)23/h3-4,13,15-19H,5-12,14H2,1-2H3/t15-,16-,17-,18-,19-,23-,24-/m0/s1.

What are the key properties of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate?

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate has a molecular weight of 400.58 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 99572556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).