[(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate

C65H72O16 — CID 89410229

IUPAC[(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C(C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@@H]6O[C@@H]7COC(C)(C)O[C@H]7[C@H](O)[C@H]6O)cc5)c1C1=C3C(C3=C(O1)c1ccccc1C3=O)[C@H](C)C2=O)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C65H72O16/c1-32(2)17-16-28-63(12)29-27-42-51(79-63)41(25-20-33(3)4)54-46(53(42)77-59(71)37-21-23-38(24-22-37)74-60-50(68)49(67)55-43(75-60)31-73-62(10,11)78-55)56-47-44(45-48(66)39-18-14-15-19-40(39)52(45)76-56)35(6)57(69)64(30-26-34(5)58(70)72-13)65(47,80-54)36(7)61(8,9)81-64/h14-15,17-24,26-27,29,35-36,43-44,49-50,55,60,67-68H,16,25,28,30-31H2,1-13H3/b34-26-/t35-,36?,43+,44?,49+,50+,55+,60+,63?,64?,65?/m0/s1
InChIKeyHCWVPQAIKRKKFW-ABKUULIASA-N
MW1109.27 g/mol
LogP10.31
Rot. Bonds12

About [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate

[(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate (PubChem CID 89410229) has the molecular formula C65H72O16 and a molecular weight of 1109.27 g/mol. Its IUPAC name is [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate.

Molecular Properties

Compound Name[(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
PubChem CID89410229
Molecular FormulaC65H72O16
Molecular Weight1109.27 g/mol
Exact Mass1108.48
IUPAC Name[(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C(C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@@H]6O[C@@H]7COC(C)(C)O[C@H]7[C@H](O)[C@H]6O)cc5)c1C1=C3C(C3=C(O1)c1ccccc1C3=O)[C@H](C)C2=O)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C65H72O16/c1-32(2)17-16-28-63(12)29-27-42-51(79-63)41(25-20-33(3)4)54-46(53(42)77-59(71)37-21-23-38(24-22-37)74-60-50(68)49(67)55-43(75-60)31-73-62(10,11)78-55)56-47-44(45-48(66)39-18-14-15-19-40(39)52(45)76-56)35(6)57(69)64(30-26-34(5)58(70)72-13)65(47,80-54)36(7)61(8,9)81-64/h14-15,17-24,26-27,29,35-36,43-44,49-50,55,60,67-68H,16,25,28,30-31H2,1-13H3/b34-26-/t35-,36?,43+,44?,49+,50+,55+,60+,63?,64?,65?/m0/s1
InChIKeyHCWVPQAIKRKKFW-ABKUULIASA-N
XLogP10.31
TPSA201.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.27
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?
The IUPAC name of [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate (CID 89410229) is [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate.
What is the SMILES notation for [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?
The canonical SMILES for [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate is COC(=O)/C(C)=C\CC12OC(C)(C)C(C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@@H]6O[C@@H]7COC(C)(C)O[C@H]7[C@H](O)[C@H]6O)cc5)c1C1=C3C(C3=C(O1)c1ccccc1C3=O)[C@H](C)C2=O)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?
The InChIKey is HCWVPQAIKRKKFW-ABKUULIASA-N. The full InChI is InChI=1S/C65H72O16/c1-32(2)17-16-28-63(12)29-27-42-51(79-63)41(25-20-33(3)4)54-46(53(42)77-59(71)37-21-23-38(24-22-37)74-60-50(68)49(67)55-43(75-60)31-73-62(10,11)78-55)56-47-44(45-48(66)39-18-14-15-19-40(39)52(45)76-56)35(6)57(69)64(30-26-34(5)58(70)72-13)65(47,80-54)36(7)61(8,9)81-64/h14-15,17-24,26-27,29,35-36,43-44,49-50,55,60,67-68H,16,25,28,30-31H2,1-13H3/b34-26-/t35-,36?,43+,44?,49+,50+,55+,60+,63?,64?,65?/m0/s1.
What are the key properties of [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate?
[(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate has a molecular weight of 1109.27 g/mol, XLogP of 10.31, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7S)-5-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-2,3,3,7,25-pentamethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-6,10-dioxo-4,18,26,30-tetraoxaoctacyclo[17.11.1.01,5.08,31.09,17.011,16.020,29.022,27]hentriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate is sourced from PubChem (CID 89410229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).