[17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

C54H88O21S5 — CID 77140069

About [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

[17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 77140069) has the molecular formula C54H88O21S5 and a molecular weight of 1233.61 g/mol. Its IUPAC name is [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 77140069
• Molecular Formula: C54H88O21S5
• Molecular Weight: 1233.61 g/mol
• Exact Mass: 1232.44
• IUPAC Name: [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC1=CC(C)(C)C(C=CC(C)C2CCC3C4CC(OS(=O)(=O)O)C5CC(O)C(OS(=O)(=O)O)CC5(C)C4CCC23C)C1CCC(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)CC4(C)C3CCC12C
• InChI: InChI=1S/C54H88O21S5/c1-29(35-14-16-39-34-23-46(72-77(59,60)61)43-25-47(73-78(62,63)64)49(75-80(68,69)70)28-54(43,9)41(34)19-21-51(35,39)6)10-12-32-31(3)26-50(4,5)37(32)13-11-30(2)36-15-17-38-33-22-45(71-76(56,57)58)42-24-44(55)48(74-79(65,66)67)27-53(42,8)40(33)18-20-52(36,38)7/h11,13,26,29-30,32-49,55H,10,12,14-25,27-28H2,1-9H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)
• InChIKey: JCCANDHWIGOKNS-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 338.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.61
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The IUPAC name of [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 77140069) is [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

What is the SMILES notation for [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The canonical SMILES for [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CC1=CC(C)(C)C(C=CC(C)C2CCC3C4CC(OS(=O)(=O)O)C5CC(O)C(OS(=O)(=O)O)CC5(C)C4CCC23C)C1CCC(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)CC4(C)C3CCC12C.

What is the InChIKey of [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

The InChIKey is JCCANDHWIGOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88O21S5/c1-29(35-14-16-39-34-23-46(72-77(59,60)61)43-25-47(73-78(62,63)64)49(75-80(68,69)70)28-54(43,9)41(34)19-21-51(35,39)6)10-12-32-31(3)26-50(4,5)37(32)13-11-30(2)36-15-17-38-33-22-45(71-76(56,57)58)42-24-44(55)48(74-79(65,66)67)27-53(42,8)40(33)18-20-52(36,38)7/h11,13,26,29-30,32-49,55H,10,12,14-25,27-28H2,1-9H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70).

What are the key properties of [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate?

[17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 1233.61 g/mol, XLogP of 8.87, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[4-[5-[3-(10,13-dimethyl-2,3,6-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 77140069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).