sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C45H76NaO22S2+ — CID 25227597

About sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 25227597) has the molecular formula C45H76NaO22S2+ and a molecular weight of 1056.20 g/mol. Its IUPAC name is sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 25227597
• Molecular Formula: C45H76NaO22S2+
• Molecular Weight: 1056.20 g/mol
• Exact Mass: 1055.42
• IUPAC Name: sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4CC5C(=CC[C@@]6(C)C5CC[C@@H]6[C@H](C)CC[C@H](OS(=O)(=O)O)C(C)C)[C@@]5(C)CC[C@H](OS(=O)(=O)O)CC45)O[C@H](CO)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C45H76O22S2.Na/c1-20(2)30(67-69(56,57)58)11-8-21(3)25-9-10-26-24-17-31(28-16-23(66-68(53,54)55)12-14-45(28,6)27(24)13-15-44(25,26)5)62-42-37(52)39(35(50)32(18-46)63-42)64-43-40(34(49)29(47)19-60-43)65-41-36(51)38(59-7)33(48)22(4)61-41;/h13,20-26,28-43,46-52H,8-12,14-19H2,1-7H3,(H,53,54,55)(H,56,57,58);/q;+1/t21-,22-,23+,24?,25-,26?,28?,29-,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-;/m1./s1
• InChIKey: GVSKNSYFURKQOH-FVVLAMQGSA-N
• XLogP: -2.22
• TPSA: 333.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.20
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 25227597) is sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4CC5C(=CC[C@@]6(C)C5CC[C@@H]6[C@H](C)CC[C@H](OS(=O)(=O)O)C(C)C)[C@@]5(C)CC[C@H](OS(=O)(=O)O)CC45)O[C@H](CO)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@@H]1O.[Na+].

What is the InChIKey of sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is GVSKNSYFURKQOH-FVVLAMQGSA-N. The full InChI is InChI=1S/C45H76O22S2.Na/c1-20(2)30(67-69(56,57)58)11-8-21(3)25-9-10-26-24-17-31(28-16-23(66-68(53,54)55)12-14-45(28,6)27(24)13-15-44(25,26)5)62-42-37(52)39(35(50)32(18-46)63-42)64-43-40(34(49)29(47)19-60-43)65-41-36(51)38(59-7)33(48)22(4)61-41;/h13,20-26,28-43,46-52H,8-12,14-19H2,1-7H3,(H,53,54,55)(H,56,57,58);/q;+1/t21-,22-,23+,24?,25-,26?,28?,29-,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-;/m1./s1.

What are the key properties of sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 1056.20 g/mol, XLogP of -2.22, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,6S,10S,13R,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 25227597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).