[6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

C82H130O30 — CID 162896423

About [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

[6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate (PubChem CID 162896423) has the molecular formula C82H130O30 and a molecular weight of 1595.91 g/mol. Its IUPAC name is [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate.

Molecular Properties

• Compound Name: [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
• PubChem CID: 162896423
• Molecular Formula: C82H130O30
• Molecular Weight: 1595.91 g/mol
• Exact Mass: 1594.86
• IUPAC Name: [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
• SMILES: CCC(OC1CC(C)(O)C(OC2CC(O)C(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C=CC1C)CC(O)C2O
• InChI: InChI=1S/C82H130O30/c1-13-65(107-69-39-81(12,102)79(49(11)106-69)110-68-38-63(92)76(48(10)105-68)111-80(101)46(8)75(109-67-30-29-61(90)47(9)104-67)50-25-28-59-60(32-50)62(91)31-42(4)70(59)95)43(5)72(97)44(6)73(98)45(7)74-41(3)24-27-52(84)18-15-20-55(87)34-56(88)35-57(89)36-58-37-64(93)77(99)82(103,112-58)78(100)71(96)40(2)23-26-51(83)17-14-19-53(85)33-54(86)21-16-22-66(94)108-74/h16,22,24-25,27-28,31-32,40-41,43-49,51-58,61,63-65,67-69,71-77,79,83-90,92-93,96-99,102-103H,13-15,17-21,23,26,29-30,33-39H2,1-12H3
• InChIKey: PUKGQPGGCCQJDK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 492.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

The IUPAC name of [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate (CID 162896423) is [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate.

What is the SMILES notation for [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

The canonical SMILES for [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate is CCC(OC1CC(C)(O)C(OC2CC(O)C(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C=CC1C)CC(O)C2O.

What is the InChIKey of [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

The InChIKey is PUKGQPGGCCQJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H130O30/c1-13-65(107-69-39-81(12,102)79(49(11)106-69)110-68-38-63(92)76(48(10)105-68)111-80(101)46(8)75(109-67-30-29-61(90)47(9)104-67)50-25-28-59-60(32-50)62(91)31-42(4)70(59)95)43(5)72(97)44(6)73(98)45(7)74-41(3)24-27-52(84)18-15-20-55(87)34-56(88)35-57(89)36-58-37-64(93)77(99)82(103,112-58)78(100)71(96)40(2)23-26-51(83)17-14-19-53(85)33-54(86)21-16-22-66(94)108-74/h16,22,24-25,27-28,31-32,40-41,43-49,51-58,61,63-65,67-69,71-77,79,83-90,92-93,96-99,102-103H,13-15,17-21,23,26,29-30,33-39H2,1-12H3.

What are the key properties of [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

[6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate has a molecular weight of 1595.91 g/mol, XLogP of 3.73, 17 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[5,7-dihydroxy-4,6-dimethyl-8-(3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate is sourced from PubChem (CID 162896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).