sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate

C35H61NaO14S — CID 637076

About sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate

sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate (PubChem CID 637076) has the molecular formula C35H61NaO14S and a molecular weight of 760.92 g/mol. Its IUPAC name is sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate
• PubChem CID: 637076
• Molecular Formula: C35H61NaO14S
• Molecular Weight: 760.92 g/mol
• Exact Mass: 760.37
• IUPAC Name: sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate
• SMILES: CO[C@H]1CO[C@H](OCC[C@@H](CC[C@@H](C)[C@@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@H](O)[C@@H]4[C@@H](OS(=O)(=O)[O-])C[C@]23O)C(C)C)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C35H62O14S.Na/c1-17(2)19(11-14-47-32-30(41)27(38)22(46-6)16-48-32)8-7-18(3)24-28(39)29(40)31-34(24,5)13-10-23-33(4)12-9-20(36)26(37)25(33)21(15-35(23,31)42)49-50(43,44)45;/h17-32,36-42H,7-16H2,1-6H3,(H,43,44,45);/q;+1/p-1/t18-,19-,20+,21+,22+,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+;/m1./s1
• InChIKey: NLVHNQPHSCEZHU-SLGWOTSZSA-M
• XLogP: -2.32
• TPSA: 235.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.92
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

The IUPAC name of sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate (CID 637076) is sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate.

What is the SMILES notation for sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

The canonical SMILES for sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate is CO[C@H]1CO[C@H](OCC[C@@H](CC[C@@H](C)[C@@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@H](O)[C@@H]4[C@@H](OS(=O)(=O)[O-])C[C@]23O)C(C)C)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

The InChIKey is NLVHNQPHSCEZHU-SLGWOTSZSA-M. The full InChI is InChI=1S/C35H62O14S.Na/c1-17(2)19(11-14-47-32-30(41)27(38)22(46-6)16-48-32)8-7-18(3)24-28(39)29(40)31-34(24,5)13-10-23-33(4)12-9-20(36)26(37)25(33)21(15-35(23,31)42)49-50(43,44)45;/h17-32,36-42H,7-16H2,1-6H3,(H,43,44,45);/q;+1/p-1/t18-,19-,20+,21+,22+,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+;/m1./s1.

What are the key properties of sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate?

sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate has a molecular weight of 760.92 g/mol, XLogP of -2.32, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15S,16R,17S)-17-[(2R,5R)-5-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] sulfate is sourced from PubChem (CID 637076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).