4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

C42H66O17 — CID 163010199

About 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (PubChem CID 163010199) has the molecular formula C42H66O17 and a molecular weight of 842.97 g/mol. Its IUPAC name is 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• PubChem CID: 163010199
• Molecular Formula: C42H66O17
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.43
• IUPAC Name: 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• 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(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O)[C@](C)(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O
• InChI: InChI=1S/C42H66O17/c1-18-9-12-42(36(54)59-34-30(51)28(49)26(47)22(17-44)57-34)14-13-38(3)19(31(42)41(18,6)55)7-8-23-37(2)15-20(45)32(52)40(5,24(37)10-11-39(23,38)4)35(53)58-33-29(50)27(48)25(46)21(16-43)56-33/h7,18,20-34,43-52,55H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,37-,38+,39+,40+,41-,42-/m0/s1
• InChIKey: CNYSUPSHAFLXED-AFGDRIDISA-N
• XLogP: -1.24
• TPSA: 293.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (CID 163010199) is 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

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

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

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

The InChIKey is CNYSUPSHAFLXED-AFGDRIDISA-N. The full InChI is InChI=1S/C42H66O17/c1-18-9-12-42(36(54)59-34-30(51)28(49)26(47)22(17-44)57-34)14-13-38(3)19(31(42)41(18,6)55)7-8-23-37(2)15-20(45)32(52)40(5,24(37)10-11-39(23,38)4)35(53)58-33-29(50)27(48)25(46)21(16-43)56-33/h7,18,20-34,43-52,55H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,37-,38+,39+,40+,41-,42-/m0/s1.

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

4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate has a molecular weight of 842.97 g/mol, XLogP of -1.24, 6 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8a-O-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,4aS,6aR,6bS,8aS,11S,12S,12aS,14aS,14bS)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 163010199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).