[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate

C30H44ClNO6S2 — CID 166678069

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

[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate (PubChem CID 166678069) has the molecular formula C30H44ClNO6S2 and a molecular weight of 614.27 g/mol. Its IUPAC name is [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate
• PubChem CID: 166678069
• Molecular Formula: C30H44ClNO6S2
• Molecular Weight: 614.27 g/mol
• Exact Mass: 613.23
• IUPAC Name: [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate
• SMILES: CC[C@@H](NC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Cl)s1
• InChI: InChI=1S/C30H44ClNO6S2/c1-5-23(25-8-9-26(31)39-25)32-27(34)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(33)15-18(29)16-24(28)38-40(35,36)37/h8-9,17-18,20-24,28H,5-7,10-16H2,1-4H3,(H,32,34)(H,35,36,37)/t17-,18+,20-,21+,22+,23-,24-,28+,29+,30-/m1/s1
• InChIKey: FIKRLOZBPAWIDA-LDYNFIOBSA-N
• XLogP: 7.02
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.27
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate (CID 166678069) is [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate.

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

The canonical SMILES for [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate is CC[C@@H](NC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Cl)s1.

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

The InChIKey is FIKRLOZBPAWIDA-LDYNFIOBSA-N. The full InChI is InChI=1S/C30H44ClNO6S2/c1-5-23(25-8-9-26(31)39-25)32-27(34)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(33)15-18(29)16-24(28)38-40(35,36)37/h8-9,17-18,20-24,28H,5-7,10-16H2,1-4H3,(H,32,34)(H,35,36,37)/t17-,18+,20-,21+,22+,23-,24-,28+,29+,30-/m1/s1.

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

[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate has a molecular weight of 614.27 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate is sourced from PubChem (CID 166678069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).