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

C27H46Na2O10S2 — CID 101256090

About disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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 101256090) has the molecular formula C27H46Na2O10S2 and a molecular weight of 640.77 g/mol. Its IUPAC name is disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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: 101256090
• Molecular Formula: C27H46Na2O10S2
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.23
• IUPAC Name: disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C27H48O10S2.2Na/c1-16(15-36-38(30,31)32)6-5-7-17(2)18-8-9-19-24-20(10-12-26(18,19)3)27(4)13-11-23(37-39(33,34)35)25(29)21(27)14-22(24)28;;/h16-25,28-29H,5-15H2,1-4H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t16?,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-;;/m1../s1
• InChIKey: KTYLPCOEPXNXSK-WWPAWBRMSA-L
• XLogP: -2.64
• 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	640.77
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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 101256090) is disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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 CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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 KTYLPCOEPXNXSK-WWPAWBRMSA-L. The full InChI is InChI=1S/C27H48O10S2.2Na/c1-16(15-36-38(30,31)32)6-5-7-17(2)18-8-9-19-24-20(10-12-26(18,19)3)27(4)13-11-23(37-39(33,34)35)25(29)21(27)14-22(24)28;;/h16-25,28-29H,5-15H2,1-4H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t16?,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-;;/m1../s1.

What are the key properties of disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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 640.77 g/mol, XLogP of -2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3R,4R,5R,7R,8S,9S,10R,13R,14S,17R)-4,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-sulfonatooxyheptan-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 101256090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).