[3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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

C54H88O19S4 — CID 74961405

About [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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

[3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 74961405) has the molecular formula C54H88O19S4 and a molecular weight of 1169.55 g/mol. Its IUPAC name is [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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: [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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: 74961405
• Molecular Formula: C54H88O19S4
• Molecular Weight: 1169.55 g/mol
• Exact Mass: 1168.48
• IUPAC Name: [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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: CC(C=CC1C2CC(C(C)C3CCC4C5CC(OS(=O)(=O)O)C6CC(O)C(OS(=O)(=O)O)CC6(C)C5CCC34C)OC2(C)CC1(C)C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(O)C(OS(=O)(=O)O)CC4(C)C3CCC12C
• InChI: InChI=1S/C54H88O19S4/c1-28(32-12-14-34-30-20-45(70-74(57,58)59)40-22-42(55)47(72-76(63,64)65)25-52(40,7)36(30)16-18-50(32,34)5)10-11-38-39-24-44(69-54(39,9)27-49(38,3)4)29(2)33-13-15-35-31-21-46(71-75(60,61)62)41-23-43(56)48(73-77(66,67)68)26-53(41,8)37(31)17-19-51(33,35)6/h10-11,28-48,55-56H,12-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
• InChIKey: MNQJWYHODXGYED-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 304.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.55
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 74961405) is [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 CC(C=CC1C2CC(C(C)C3CCC4C5CC(OS(=O)(=O)O)C6CC(O)C(OS(=O)(=O)O)CC6(C)C5CCC34C)OC2(C)CC1(C)C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(O)C(OS(=O)(=O)O)CC4(C)C3CCC12C.

What is the InChIKey of [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 MNQJWYHODXGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88O19S4/c1-28(32-12-14-34-30-20-45(70-74(57,58)59)40-22-42(55)47(72-76(63,64)65)25-52(40,7)36(30)16-18-50(32,34)5)10-11-38-39-24-44(69-54(39,9)27-49(38,3)4)29(2)33-13-15-35-31-21-46(71-75(60,61)62)41-23-43(56)48(73-77(66,67)68)26-53(41,8)37(31)17-19-51(33,35)6/h10-11,28-48,55-56H,12-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68).

What are the key properties of [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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?

[3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 1169.55 g/mol, XLogP of 8.26, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-17-[1-[4-[3-(3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-1-enyl]-5,5,6a-trimethyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]ethyl]-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 74961405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).