[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C36H58O12S — CID 10327637

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 10327637) has the molecular formula C36H58O12S and a molecular weight of 714.92 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 10327637
• Molecular Formula: C36H58O12S
• Molecular Weight: 714.92 g/mol
• Exact Mass: 714.36
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O
• InChI: InChI=1S/C36H58O12S/c1-19-10-15-36(30(41)47-29-27(40)26(39)25(38)21(18-37)46-29)17-16-33(5)20(28(36)35(19,7)42)8-9-23-32(4)13-12-24(48-49(43,44)45)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-40,42H,9-18H2,1-7H3,(H,43,44,45)/t19-,21-,22?,23?,24+,25-,26+,27-,28?,29+,32+,33-,34-,35-,36+/m1/s1
• InChIKey: ITJMEKGEPGCTFW-MPPXESGCSA-N
• XLogP: 3.29
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.92
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 10327637) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is ITJMEKGEPGCTFW-MPPXESGCSA-N. The full InChI is InChI=1S/C36H58O12S/c1-19-10-15-36(30(41)47-29-27(40)26(39)25(38)21(18-37)46-29)17-16-33(5)20(28(36)35(19,7)42)8-9-23-32(4)13-12-24(48-49(43,44)45)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-40,42H,9-18H2,1-7H3,(H,43,44,45)/t19-,21-,22?,23?,24+,25-,26+,27-,28?,29+,32+,33-,34-,35-,36+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 714.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 10327637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).