[4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

C84H134O28 — CID 177477283

About [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate

[4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate (PubChem CID 177477283) has the molecular formula C84H134O28 and a molecular weight of 1591.97 g/mol. Its IUPAC name is [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate.

Molecular Properties

• Compound Name: [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
• PubChem CID: 177477283
• Molecular Formula: C84H134O28
• Molecular Weight: 1591.97 g/mol
• Exact Mass: 1590.91
• IUPAC Name: [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 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(OC2CCC(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)C2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)/C=C/C(C)C(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)/C=C/C1C)CC(O)C2O
• InChI: InChI=1S/C84H134O28/c1-14-68(108-72-41-83(13,103)81(52(12)106-72)107-60-27-30-69(45(5)33-60)109-82(102)50(10)78(111-71-32-29-64(91)51(11)105-71)53-24-28-62-63(35-53)66(93)34-46(6)73(62)96)47(7)75(98)48(8)76(99)49(9)77-44(4)22-26-55(86)17-15-19-56(87)36-58(89)37-59(90)38-61-40-67(94)79(100)84(104,112-61)80(101)74(97)43(3)21-25-54(85)18-16-20-57(88)39-65(92)42(2)23-31-70(95)110-77/h22-24,26,28,31,34-35,42-45,47-52,54-61,64-65,67-69,71-72,74-79,81,85-92,94,97-100,103-104H,14-21,25,27,29-30,32-33,36-41H2,1-13H3/b26-22+,31-23+
• InChIKey: GZNDPPCVCPVBNN-PJJHBBMDSA-N
• XLogP: 5.67
• TPSA: 462.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

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 [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

The IUPAC name of [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate (CID 177477283) is [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 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 [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

The canonical SMILES for [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 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(OC2CCC(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)C2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)/C=C/C(C)C(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)/C=C/C1C)CC(O)C2O.

What is the InChIKey of [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

The InChIKey is GZNDPPCVCPVBNN-PJJHBBMDSA-N. The full InChI is InChI=1S/C84H134O28/c1-14-68(108-72-41-83(13,103)81(52(12)106-72)107-60-27-30-69(45(5)33-60)109-82(102)50(10)78(111-71-32-29-64(91)51(11)105-71)53-24-28-62-63(35-53)66(93)34-46(6)73(62)96)47(7)75(98)48(8)76(99)49(9)77-44(4)22-26-55(86)17-15-19-56(87)36-58(89)37-59(90)38-61-40-67(94)79(100)84(104,112-61)80(101)74(97)43(3)21-25-54(85)18-16-20-57(88)39-65(92)42(2)23-31-70(95)110-77/h22-24,26,28,31,34-35,42-45,47-52,54-61,64-65,67-69,71-72,74-79,81,85-92,94,97-100,103-104H,14-21,25,27,29-30,32-33,36-41H2,1-13H3/b26-22+,31-23+.

What are the key properties of [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate?

[4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate has a molecular weight of 1591.97 g/mol, XLogP of 5.67, 17 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[5,7-dihydroxy-4,6-dimethyl-8-[(12E,18E)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-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-2-methylcyclohexyl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate is sourced from PubChem (CID 177477283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).