[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C85H134O43 — CID 88556699

About [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 88556699) has the molecular formula C85H134O43 and a molecular weight of 1843.96 g/mol. Its IUPAC name is [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 88556699
• Molecular Formula: C85H134O43
• Molecular Weight: 1843.96 g/mol
• Exact Mass: 1842.83
• IUPAC Name: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C85H134O43/c1-12-81(8,110)19-13-14-33(2)69(108)123-63-54(98)41(25-86)118-77(66(63)127-72-59(103)53(97)44(31-116-72)119-73-61(105)62(40(91)29-114-73)124-70-57(101)48(92)37(88)26-112-70)128-78(109)85-23-22-79(4,5)24-36(85)35-15-16-46-82(9)20-18-47(80(6,7)45(82)17-21-83(46,10)84(35,11)67(106)68(85)107)122-76-65(125-71-58(102)49(93)38(89)27-113-71)56(100)52(96)43(121-76)32-117-75-64(50(94)39(90)28-115-75)126-74-60(104)55(99)51(95)42(120-74)30-111-34(3)87/h12,14-15,36-68,70-77,86,88-107,110H,1,13,16-32H2,2-11H3/b33-14+
• InChIKey: VNIXEWTUTUMPEH-ZHSUKTGHSA-N
• XLogP: -6.82
• TPSA: 662.41 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.96
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 88556699) is [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O.

What is the InChIKey of [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is VNIXEWTUTUMPEH-ZHSUKTGHSA-N. The full InChI is InChI=1S/C85H134O43/c1-12-81(8,110)19-13-14-33(2)69(108)123-63-54(98)41(25-86)118-77(66(63)127-72-59(103)53(97)44(31-116-72)119-73-61(105)62(40(91)29-114-73)124-70-57(101)48(92)37(88)26-112-70)128-78(109)85-23-22-79(4,5)24-36(85)35-15-16-46-82(9)20-18-47(80(6,7)45(82)17-21-83(46,10)84(35,11)67(106)68(85)107)122-76-65(125-71-58(102)49(93)38(89)27-113-71)56(100)52(96)43(121-76)32-117-75-64(50(94)39(90)28-115-75)126-74-60(104)55(99)51(95)42(120-74)30-111-34(3)87/h12,14-15,36-68,70-77,86,88-107,110H,1,13,16-32H2,2-11H3/b33-14+.

What are the key properties of [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1843.96 g/mol, XLogP of -6.82, 26 rotatable bonds, 22 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 88556699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).