sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate

C42H67NaO17S — CID 23667663

About sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate

sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate (PubChem CID 23667663) has the molecular formula C42H67NaO17S and a molecular weight of 899.04 g/mol. Its IUPAC name is sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate.

Molecular Properties

• Compound Name: sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate
• PubChem CID: 23667663
• Molecular Formula: C42H67NaO17S
• Molecular Weight: 899.04 g/mol
• Exact Mass: 898.40
• IUPAC Name: sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)[O-])[C@@H]5CC[C@]43C)[C@H]12.[Na+]
• InChI: InChI=1S/C42H68O17S.Na/c1-20-9-14-42(37(51)59-36-34(50)32(48)30(46)24(58-36)18-55-35-33(49)31(47)29(45)23(17-43)57-35)16-15-40(5)22(28(42)21(20)2)7-8-26-38(3)12-11-27(44)39(4,19-56-60(52,53)54)25(38)10-13-41(26,40)6;/h7,20-21,23-36,43-50H,8-19H2,1-6H3,(H,52,53,54);/q;+1/p-1/t20-,21+,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38+,39+,40-,41-,42+;/m1./s1
• InChIKey: WETNCPFEQKZERY-LFWFSVNSSA-M
• XLogP: -2.37
• TPSA: 282.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.04
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate?

The IUPAC name of sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate (CID 23667663) is sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate.

What is the SMILES notation for sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate?

The canonical SMILES for sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate is C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)[O-])[C@@H]5CC[C@]43C)[C@H]12.[Na+].

What is the InChIKey of sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate?

The InChIKey is WETNCPFEQKZERY-LFWFSVNSSA-M. The full InChI is InChI=1S/C42H68O17S.Na/c1-20-9-14-42(37(51)59-36-34(50)32(48)30(46)24(58-36)18-55-35-33(49)31(47)29(45)23(17-43)57-35)16-15-40(5)22(28(42)21(20)2)7-8-26-38(3)12-11-27(44)39(4,19-56-60(52,53)54)25(38)10-13-41(26,40)6;/h7,20-21,23-36,43-50H,8-19H2,1-6H3,(H,52,53,54);/q;+1/p-1/t20-,21+,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38+,39+,40-,41-,42+;/m1./s1.

What are the key properties of sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate?

sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate has a molecular weight of 899.04 g/mol, XLogP of -2.37, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl sulfate is sourced from PubChem (CID 23667663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).