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

C36H58O15 — CID 102145923

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

[(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 102145923) has the molecular formula C36H58O15 and a molecular weight of 730.84 g/mol. Its IUPAC name is [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 102145923
• Molecular Formula: C36H58O15
• Molecular Weight: 730.84 g/mol
• Exact Mass: 730.38
• IUPAC Name: [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)O[C@]3(O)O[C@H](CO)C(O)(O)C(O)(O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
• InChI: InChI=1S/C36H58O15/c1-28(2)10-12-32(27(44)51-36(49)26(43)35(47,48)34(45,46)22(15-37)50-36)13-11-30(4)18(23(32)25(28)42)6-7-20-29(3)14-19(40)24(41)33(16-38,17-39)21(29)8-9-31(20,30)5/h6,19-26,37-43,45-49H,7-17H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26-,29-,30-,31-,32+,36-/m1/s1
• InChIKey: FVNFQYLLUWSSCX-XMEDZZRTSA-N
• XLogP: -1.66
• TPSA: 278.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.84
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 102145923) is [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)O[C@]3(O)O[C@H](CO)C(O)(O)C(O)(O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O.

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

The InChIKey is FVNFQYLLUWSSCX-XMEDZZRTSA-N. The full InChI is InChI=1S/C36H58O15/c1-28(2)10-12-32(27(44)51-36(49)26(43)35(47,48)34(45,46)22(15-37)50-36)13-11-30(4)18(23(32)25(28)42)6-7-20-29(3)14-19(40)24(41)33(16-38,17-39)21(29)8-9-31(20,30)5/h6,19-26,37-43,45-49H,7-17H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26-,29-,30-,31-,32+,36-/m1/s1.

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

[(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 730.84 g/mol, XLogP of -1.66, 5 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 102145923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).