[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C42H68O17S — CID 163049217

About [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 163049217) has the molecular formula C42H68O17S and a molecular weight of 877.06 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 163049217
• Molecular Formula: C42H68O17S
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.42
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• 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
• InChI: InChI=1S/C42H68O17S/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)/t20-,21+,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,38-,39-,40-,41+,42-/m1/s1
• InChIKey: JHDRQQVCLPTAQB-IIKKMOFLSA-N
• XLogP: 0.97
• TPSA: 279.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 163049217) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 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.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is JHDRQQVCLPTAQB-IIKKMOFLSA-N. The full InChI is InChI=1S/C42H68O17S/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)/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 [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 877.06 g/mol, XLogP of 0.97, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aR,6aS,6aS,6bS,8aS,9S,10R,12aS,14bR)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 163049217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).