[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

C25H42O9S2-2 — CID 172676077

About [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 172676077) has the molecular formula C25H42O9S2-2 and a molecular weight of 550.74 g/mol. Its IUPAC name is [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 172676077
• Molecular Formula: C25H42O9S2-2
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.23
• IUPAC Name: [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](OS(=O)(=O)[O-])C[C@@H]12
• InChI: InChI=1S/C25H44O9S2/c1-5-17-21-14-16(34-36(30,31)32)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)26)15(2)10-13-33-35(27,28)29/h15-23,26H,5-14H2,1-4H3,(H,27,28,29)(H,30,31,32)/p-2/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
• InChIKey: WXHNLVOXPCJDRX-APIYUPOTSA-L
• XLogP: 3.60
• TPSA: 153.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The IUPAC name of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 172676077) is [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

What is the SMILES notation for [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The canonical SMILES for [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](OS(=O)(=O)[O-])C[C@@H]12.

What is the InChIKey of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The InChIKey is WXHNLVOXPCJDRX-APIYUPOTSA-L. The full InChI is InChI=1S/C25H44O9S2/c1-5-17-21-14-16(34-36(30,31)32)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)26)15(2)10-13-33-35(27,28)29/h15-23,26H,5-14H2,1-4H3,(H,27,28,29)(H,30,31,32)/p-2/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1.

What are the key properties of [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 550.74 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-4-sulfonatooxybutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 172676077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).