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

C36H58O11 — CID 163066676

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 163066676) has the molecular formula C36H58O11 and a molecular weight of 666.85 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 163066676
• Molecular Formula: C36H58O11
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.40
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: C[C@@H]1C[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(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C[C@@H]1C
• InChI: InChI=1S/C36H58O11/c1-17-11-20-19-7-8-24-32(3)13-22(40)29(44)33(4,16-38)28(32)21(39)14-35(24,6)34(19,5)9-10-36(20,12-18(17)2)31(45)47-30-27(43)26(42)25(41)23(15-37)46-30/h7,17-18,20-30,37-44H,8-16H2,1-6H3/t17-,18+,20-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30-,32+,33+,34+,35+,36+/m0/s1
• InChIKey: YZDIEPGTDYYBAA-JARANZRYSA-N
• XLogP: 1.26
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 163066676) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-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 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

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

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

The InChIKey is YZDIEPGTDYYBAA-JARANZRYSA-N. The full InChI is InChI=1S/C36H58O11/c1-17-11-20-19-7-8-24-32(3)13-22(40)29(44)33(4,16-38)28(32)21(39)14-35(24,6)34(19,5)9-10-36(20,12-18(17)2)31(45)47-30-27(43)26(42)25(41)23(15-37)46-30/h7,17-18,20-30,37-44H,8-16H2,1-6H3/t17-,18+,20-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30-,32+,33+,34+,35+,36+/m0/s1.

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 666.85 g/mol, XLogP of 1.26, 4 rotatable bonds, 8 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] (2S,3R,4aR,6aR,6aS,6bR,8R,8aR,9S,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,3,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 163066676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).