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

C27H44Na2O10S2 — CID 23428275

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

disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 23428275) has the molecular formula C27H44Na2O10S2 and a molecular weight of 638.75 g/mol. Its IUPAC name is disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 23428275
• Molecular Formula: C27H44Na2O10S2
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.22
• IUPAC Name: disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: C=C(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)C[C@]4(C)C3CC[C@@]21C.[Na+].[Na+]
• InChI: InChI=1S/C27H46O10S2.2Na/c1-16(2)6-5-7-17(15-36-38(30,31)32)19-10-11-20-18-8-9-22-24(29)25(37-39(33,34)35)23(28)14-27(22,4)21(18)12-13-26(19,20)3;;/h17-25,28-29H,1,5-15H2,2-4H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t17-,18?,19+,20?,21?,22+,23-,24-,25+,26+,27+;;/m0../s1
• InChIKey: KDHXBENBXALXLO-DBSXFROUSA-L
• XLogP: -2.72
• TPSA: 173.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The IUPAC name of disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 23428275) is disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

What is the SMILES notation for disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The canonical SMILES for disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is C=C(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)C[C@]4(C)C3CC[C@@]21C.[Na+].[Na+].

What is the InChIKey of disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The InChIKey is KDHXBENBXALXLO-DBSXFROUSA-L. The full InChI is InChI=1S/C27H46O10S2.2Na/c1-16(2)6-5-7-17(15-36-38(30,31)32)19-10-11-20-18-8-9-22-24(29)25(37-39(33,34)35)23(28)14-27(22,4)21(18)12-13-26(19,20)3;;/h17-25,28-29H,1,5-15H2,2-4H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t17-,18?,19+,20?,21?,22+,23-,24-,25+,26+,27+;;/m0../s1.

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

disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 638.75 g/mol, XLogP of -2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2S,3R,4S,5S,10R,13S,17R)-2,4-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 23428275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).