[3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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

C88H138O43 — CID 118547719

About [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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 118547719) has the molecular formula C88H138O43 and a molecular weight of 1884.03 g/mol. Its IUPAC name is [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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: 118547719
• Molecular Formula: C88H138O43
• Molecular Weight: 1884.03 g/mol
• Exact Mass: 1882.86
• IUPAC Name: [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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(OC(C)=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(C)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C88H138O43/c1-14-84(10,112)21-15-16-35(2)72(110)126-66-56(99)43(27-89)121-80(69(66)130-75-62(105)55(98)46(32-117-75)122-76-64(107)65(42(93)30-116-76)127-73-60(103)51(94)36(3)28-114-73)131-81(111)88-25-24-82(6,7)26-40(88)39-17-18-49-85(11)22-20-50(83(8,9)48(85)19-23-86(49,12)87(39,13)70(108)71(88)109)125-79-68(128-74-61(104)52(95)41(92)29-115-74)59(102)54(97)45(124-79)33-118-78-67(57(100)47(34-119-78)120-38(5)91)129-77-63(106)58(101)53(96)44(123-77)31-113-37(4)90/h14,16-17,36,40-71,73-80,89,92-109,112H,1,15,18-34H2,2-13H3/b35-16+
• InChIKey: PVWIIVBXAXXPNI-QNVXDBMFSA-N
• XLogP: -4.97
• TPSA: 648.25 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.03
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	20
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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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 118547719) is [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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(OC(C)=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(C)C(O)C3O)C2O)C(O)C1O.

What is the InChIKey of [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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 PVWIIVBXAXXPNI-QNVXDBMFSA-N. The full InChI is InChI=1S/C88H138O43/c1-14-84(10,112)21-15-16-35(2)72(110)126-66-56(99)43(27-89)121-80(69(66)130-75-62(105)55(98)46(32-117-75)122-76-64(107)65(42(93)30-116-76)127-73-60(103)51(94)36(3)28-114-73)131-81(111)88-25-24-82(6,7)26-40(88)39-17-18-49-85(11)22-20-50(83(8,9)48(85)19-23-86(49,12)87(39,13)70(108)71(88)109)125-79-68(128-74-61(104)52(95)41(92)29-115-74)59(102)54(97)45(124-79)33-118-78-67(57(100)47(34-119-78)120-38(5)91)129-77-63(106)58(101)53(96)44(123-77)31-113-37(4)90/h14,16-17,36,40-71,73-80,89,92-109,112H,1,15,18-34H2,2-13H3/b35-16+.

What are the key properties of [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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 1884.03 g/mol, XLogP of -4.97, 27 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-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-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-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 118547719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).