[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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

C85H136O43 — CID 85156946

About [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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

[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 85156946) has the molecular formula C85H136O43 and a molecular weight of 1845.98 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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: [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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: 85156946
• Molecular Formula: C85H136O43
• Molecular Weight: 1845.98 g/mol
• Exact Mass: 1844.85
• IUPAC Name: [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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)(CCC=C(C)C(=O)OC1CC2(C(=O)OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
• InChI: InChI=1S/C85H136O43/c1-12-81(8,128-77-68(58(102)53(97)40(26-87)119-77)126-74-63(107)51(95)38(90)29-114-74)19-13-14-32(2)69(110)122-47-24-85(78(111)127-76-67(125-73-62(106)50(94)37(89)28-113-73)60(104)55(99)42(121-76)30-115-70-64(108)56(100)48(92)33(3)117-70)35(22-79(47,4)5)34-15-16-44-82(9)20-18-46(80(6,7)43(82)17-21-83(44,10)84(34,11)23-45(85)91)123-75-66(124-72-61(105)49(93)36(88)27-112-72)59(103)54(98)41(120-75)31-116-71-65(109)57(101)52(96)39(25-86)118-71/h12,14-15,33,35-68,70-77,86-109H,1,13,16-31H2,2-11H3
• InChIKey: JDBRROFHWPVSFD-UHFFFAOYSA-N
• XLogP: -7.64
• TPSA: 676.57 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.98
LogP ≤ 5	-7.64
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'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 [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 85156946) is [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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)(CCC=C(C)C(=O)OC1CC2(C(=O)OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 JDBRROFHWPVSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H136O43/c1-12-81(8,128-77-68(58(102)53(97)40(26-87)119-77)126-74-63(107)51(95)38(90)29-114-74)19-13-14-32(2)69(110)122-47-24-85(78(111)127-76-67(125-73-62(106)50(94)37(89)28-113-73)60(104)55(99)42(121-76)30-115-70-64(108)56(100)48(92)33(3)117-70)35(22-79(47,4)5)34-15-16-44-82(9)20-18-46(80(6,7)43(82)17-21-83(44,10)84(34,11)23-45(85)91)123-75-66(124-72-61(105)49(93)36(88)27-112-72)59(103)54(98)41(120-75)31-116-71-65(109)57(101)52(96)39(25-86)118-71/h12,14-15,33,35-68,70-77,86-109H,1,13,16-31H2,2-11H3.

What are the key properties of [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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?

[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 1845.98 g/mol, XLogP of -7.64, 26 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-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 85156946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).