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

C27H44Na2O9S2 — CID 23428100

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

disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 23428100) has the molecular formula C27H44Na2O9S2 and a molecular weight of 622.75 g/mol. Its IUPAC name is disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 23428100
• Molecular Formula: C27H44Na2O9S2
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.22
• IUPAC Name: disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+].[Na+]
• InChI: InChI=1S/C27H46O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h12,17-21,23-25,28H,5-11,13-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19?,20+,21?,23+,24+,25-,26+,27+;;/m0../s1
• InChIKey: SYAVJSKMYZPDDM-ZVWAGBFRSA-L
• XLogP: -1.69
• TPSA: 153.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 23428100) is disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

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

The canonical SMILES for disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+].[Na+].

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

The InChIKey is SYAVJSKMYZPDDM-ZVWAGBFRSA-L. The full InChI is InChI=1S/C27H46O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h12,17-21,23-25,28H,5-11,13-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19?,20+,21?,23+,24+,25-,26+,27+;;/m0../s1.

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

disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 622.75 g/mol, XLogP of -1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3R,4S,5S,10S,13S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 23428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).