[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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

C66H74N2O15 — CID 89409249

IUPAC[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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)C3C[C@H](C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OC(=O)c3ccc(O[C@@H]5O[C@@H]6COC(C)(C)O[C@H]6[C@H](O)[C@H]5O)cc3)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C66H74N2O15/c1-33(2)15-14-26-64(10)27-25-41-54(81-64)40(23-18-34(3)4)56-47(55(41)79-60(74)36-19-21-37(22-20-36)77-61-53(71)52(70)57-43(78-61)32-76-63(8,9)80-57)50-48-45(46-49(68(50)30-29-67)38-16-12-13-17-39(38)51(46)69)42-31-44-62(6,7)83-65(58(42)72,66(44,48)82-56)28-24-35(5)59(73)75-11/h12-13,15-22,24-25,27,42-45,52-53,57,61,70-71H,14,23,26,28-32,67H2,1-11H3/b35-24-/t42-,43+,44?,45?,52+,53+,57+,61+,64?,65?,66?/m0/s1
InChIKeyNRPGYJUDRJTRLC-XDLXJVMVSA-N
MW1135.32 g/mol
LogP8.92
Rot. Bonds14

About [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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

[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 89409249) has the molecular formula C66H74N2O15 and a molecular weight of 1135.32 g/mol. Its IUPAC name is [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 CID89409249
Molecular FormulaC66H74N2O15
Molecular Weight1135.32 g/mol
Exact Mass1134.51
IUPAC Name[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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)C3C[C@H](C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OC(=O)c3ccc(O[C@@H]5O[C@@H]6COC(C)(C)O[C@H]6[C@H](O)[C@H]5O)cc3)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C66H74N2O15/c1-33(2)15-14-26-64(10)27-25-41-54(81-64)40(23-18-34(3)4)56-47(55(41)79-60(74)36-19-21-37(22-20-36)77-61-53(71)52(70)57-43(78-61)32-76-63(8,9)80-57)50-48-45(46-49(68(50)30-29-67)38-16-12-13-17-39(38)51(46)69)42-31-44-62(6,7)83-65(58(42)72,66(44,48)82-56)28-24-35(5)59(73)75-11/h12-13,15-22,24-25,27,42-45,52-53,57,61,70-71H,14,23,26,28-32,67H2,1-11H3/b35-24-/t42-,43+,44?,45?,52+,53+,57+,61+,64?,65?,66?/m0/s1
InChIKeyNRPGYJUDRJTRLC-XDLXJVMVSA-N
XLogP8.92
TPSA221.07 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.32
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 89409249) is [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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)C3C[C@H](C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OC(=O)c3ccc(O[C@@H]5O[C@@H]6COC(C)(C)O[C@H]6[C@H](O)[C@H]5O)cc3)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 NRPGYJUDRJTRLC-XDLXJVMVSA-N. The full InChI is InChI=1S/C66H74N2O15/c1-33(2)15-14-26-64(10)27-25-41-54(81-64)40(23-18-34(3)4)56-47(55(41)79-60(74)36-19-21-37(22-20-36)77-61-53(71)52(70)57-43(78-61)32-76-63(8,9)80-57)50-48-45(46-49(68(50)30-29-67)38-16-12-13-17-39(38)51(46)69)42-31-44-62(6,7)83-65(58(42)72,66(44,48)82-56)28-24-35(5)59(73)75-11/h12-13,15-22,24-25,27,42-45,52-53,57,61,70-71H,14,23,26,28-32,67H2,1-11H3/b35-24-/t42-,43+,44?,45?,52+,53+,57+,61+,64?,65?,66?/m0/s1.
What are the key properties of [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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?
[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 1135.32 g/mol, XLogP of 8.92, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-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 89409249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).