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

C43H62O14 — CID 134144311

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 134144311) has the molecular formula C43H62O14 and a molecular weight of 802.95 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 134144311
• Molecular Formula: C43H62O14
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.41
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-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@@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)(CC(=O)c6cc(O)c(O)c(O)c6)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C43H62O14/c1-38(2)9-11-43(37(55)57-36-33(53)32(52)31(51)28(19-44)56-36)12-10-41(5)21(22(43)15-38)7-8-29-39(3)17-27(49)35(54)40(4,34(39)26(48)18-42(29,41)6)16-25(47)20-13-23(45)30(50)24(46)14-20/h7,13-14,22,26-29,31-36,44-46,48-54H,8-12,15-19H2,1-6H3/t22-,26+,27+,28+,29+,31+,32-,33+,34+,35-,36-,39+,40-,41+,42+,43-/m0/s1
• InChIKey: INIJRCYNXRCXPC-UHSIBQACSA-N
• XLogP: 2.80
• TPSA: 254.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 134144311) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-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@@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)(CC(=O)c6cc(O)c(O)c(O)c6)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1.

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

The InChIKey is INIJRCYNXRCXPC-UHSIBQACSA-N. The full InChI is InChI=1S/C43H62O14/c1-38(2)9-11-43(37(55)57-36-33(53)32(52)31(51)28(19-44)56-36)12-10-41(5)21(22(43)15-38)7-8-29-39(3)17-27(49)35(54)40(4,34(39)26(48)18-42(29,41)6)16-25(47)20-13-23(45)30(50)24(46)14-20/h7,13-14,22,26-29,31-36,44-46,48-54H,8-12,15-19H2,1-6H3/t22-,26+,27+,28+,29+,31+,32-,33+,34+,35-,36-,39+,40-,41+,42+,43-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 802.95 g/mol, XLogP of 2.80, 6 rotatable bonds, 10 hydrogen bond donors, and 14 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] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 134144311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).