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

C27H48O9S — CID 159786974

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

[(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate (PubChem CID 159786974) has the molecular formula C27H48O9S and a molecular weight of 548.74 g/mol. Its IUPAC name is [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
• PubChem CID: 159786974
• Molecular Formula: C27H48O9S
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
• SMILES: C[C@H](CC[C@@H](O)[C@@H](CO)COS(=O)(=O)O)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3CC(O)C21C
• InChI: InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16+,17?,18-,19?,20?,21?,22-,23?,24?,25?,26?,27?/m1/s1
• InChIKey: JKUSPYUETNXNRO-QLIXZRRASA-N
• XLogP: 2.15
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate (CID 159786974) is [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate.

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

The canonical SMILES for [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate is C[C@H](CC[C@@H](O)[C@@H](CO)COS(=O)(=O)O)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3CC(O)C21C.

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

The InChIKey is JKUSPYUETNXNRO-QLIXZRRASA-N. The full InChI is InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16+,17?,18-,19?,20?,21?,22-,23?,24?,25?,26?,27?/m1/s1.

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

[(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate has a molecular weight of 548.74 g/mol, XLogP of 2.15, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate is sourced from PubChem (CID 159786974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).