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

C30H54O12S3 — CID 102078635

About [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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 102078635) has the molecular formula C30H54O12S3 and a molecular weight of 702.95 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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: 102078635
• Molecular Formula: C30H54O12S3
• Molecular Weight: 702.95 g/mol
• Exact Mass: 702.28
• IUPAC Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CCC(C)(C)[C@@H](C)CC[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/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19+,20+,21-,22+,23+,24?,25?,26?,27?,29-,30-/m1/s1
• InChIKey: XUMJIMYIZJLITA-RPNCDCKRSA-N
• XLogP: 5.92
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 102078635) is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is CCC(C)(C)[C@@H](C)CC[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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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 XUMJIMYIZJLITA-RPNCDCKRSA-N. The full InChI is InChI=1S/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19+,20+,21-,22+,23+,24?,25?,26?,27?,29-,30-/m1/s1.

What are the key properties of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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 702.95 g/mol, XLogP of 5.92, 12 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)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5S)-5,6,6-trimethyloctan-2-yl]-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 102078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).