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

C26H44O12S3 — CID 102588452

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

[(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 102588452) has the molecular formula C26H44O12S3 and a molecular weight of 644.83 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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: [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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: 102588452
• Molecular Formula: C26H44O12S3
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.20
• IUPAC Name: [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: C=CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H44O12S3/c1-5-6-7-8-16(2)18-9-10-19-17-13-22(36-39(27,28)29)21-14-23(37-40(30,31)32)24(38-41(33,34)35)15-26(21,4)20(17)11-12-25(18,19)3/h5,16-24H,1,6-15H2,2-4H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19+,20+,21?,22?,23?,24?,25-,26-/m1/s1
• InChIKey: GOZCNGYUUBBJHI-AJOKHVBMSA-N
• XLogP: 4.42
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 102588452) is [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is C=CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 GOZCNGYUUBBJHI-AJOKHVBMSA-N. The full InChI is InChI=1S/C26H44O12S3/c1-5-6-7-8-16(2)18-9-10-19-17-13-22(36-39(27,28)29)21-14-23(37-40(30,31)32)24(38-41(33,34)35)15-26(21,4)20(17)11-12-25(18,19)3/h5,16-24H,1,6-15H2,2-4H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19+,20+,21?,22?,23?,24?,25-,26-/m1/s1.

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

[(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 644.83 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-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 102588452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).