disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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

C27H46Na2O8S2 — CID 44566769

About disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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 44566769) has the molecular formula C27H46Na2O8S2 and a molecular weight of 608.77 g/mol. Its IUPAC name is disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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: 44566769
• Molecular Formula: C27H46Na2O8S2
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.24
• IUPAC Name: disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
• InChI: InChI=1S/C27H48O8S2.2Na/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4;;/h18-25H,5-17H2,1-4H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/t19-,20-,21+,22-,23+,24-,25-,26-,27+;;/m0../s1
• InChIKey: VEQCVGZRHVVXNW-QCSXHGAMSA-L
• XLogP: -0.58
• TPSA: 132.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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 44566769) is disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].

What is the InChIKey of disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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 VEQCVGZRHVVXNW-QCSXHGAMSA-L. The full InChI is InChI=1S/C27H48O8S2.2Na/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4;;/h18-25H,5-17H2,1-4H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/t19-,20-,21+,22-,23+,24-,25-,26-,27+;;/m0../s1.

What are the key properties of disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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 608.77 g/mol, XLogP of -0.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-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 44566769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).