4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate

C66H107NO14 — CID 160684136

IUPAC4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate
SMILESC=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC(=O)CCC(=O)OCCCCCCCC/C=C\CCCCCCCC)[C@H](C)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C66H107NO14/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-37-78-59(70)34-35-60(71)79-56-33-32-51(41-47(56)5)42-48(6)61-50(8)54(68)44-55(69)52(30-12-2)39-45(3)38-46(4)40-57(76-9)62-58(77-10)43-49(7)66(75,81-62)63(72)64(73)67-36-28-27-31-53(67)65(74)80-61/h12,19-20,39,42,46-47,49-54,56-58,61-62,68,75H,2,11,13-18,21-38,40-41,43-44H2,1,3-10H3/b20-19-,45-39+,48-42+/t46-,47+,49+,50+,51?,52+,53-,54-,56+,57-,58-,61+,62+,66+/m0/s1
InChIKeyOEFWRHMZFMCRFL-DBCXQTSZSA-N
MW1138.57 g/mol
LogP12.17
Rot. Bonds26

About 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate

4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate (PubChem CID 160684136) has the molecular formula C66H107NO14 and a molecular weight of 1138.57 g/mol. Its IUPAC name is 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate.

Molecular Properties

Compound Name4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate
PubChem CID160684136
Molecular FormulaC66H107NO14
Molecular Weight1138.57 g/mol
Exact Mass1137.77
IUPAC Name4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate
SMILESC=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC(=O)CCC(=O)OCCCCCCCC/C=C\CCCCCCCC)[C@H](C)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C66H107NO14/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-37-78-59(70)34-35-60(71)79-56-33-32-51(41-47(56)5)42-48(6)61-50(8)54(68)44-55(69)52(30-12-2)39-45(3)38-46(4)40-57(76-9)62-58(77-10)43-49(7)66(75,81-62)63(72)64(73)67-36-28-27-31-53(67)65(74)80-61/h12,19-20,39,42,46-47,49-54,56-58,61-62,68,75H,2,11,13-18,21-38,40-41,43-44H2,1,3-10H3/b20-19-,45-39+,48-42+/t46-,47+,49+,50+,51?,52+,53-,54-,56+,57-,58-,61+,62+,66+/m0/s1
InChIKeyOEFWRHMZFMCRFL-DBCXQTSZSA-N
XLogP12.17
TPSA201.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.57
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate with MolForge

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Related Compounds

4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutyl] butanedioate;methane
CID 163759067
4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid
CID 11967395
4-[4-[2-(1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid
CID 73156463
[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate
CID 135299356
(1R,9S,12S,13R,14R,17S,18Z,21R,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 163027401
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydron
CID 146472263
7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2,5-dimethylheptanedioate
CID 167367316
(18E)-12-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 87985206
(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 11600493
(1R,9S,14S,17R,18E,24R,25S,27R)-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 166837292
(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[(E)-4-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]but-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 10057374
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-14-yl]oxymethyl] 3-methylpentanedioate
CID 162423292

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate?
The IUPAC name of 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate (CID 160684136) is 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate.
What is the SMILES notation for 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate?
The canonical SMILES for 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC(=O)CCC(=O)OCCCCCCCC/C=C\CCCCCCCC)[C@H](C)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.
What is the InChIKey of 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate?
The InChIKey is OEFWRHMZFMCRFL-DBCXQTSZSA-N. The full InChI is InChI=1S/C66H107NO14/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-37-78-59(70)34-35-60(71)79-56-33-32-51(41-47(56)5)42-48(6)61-50(8)54(68)44-55(69)52(30-12-2)39-45(3)38-46(4)40-57(76-9)62-58(77-10)43-49(7)66(75,81-62)63(72)64(73)67-36-28-27-31-53(67)65(74)80-61/h12,19-20,39,42,46-47,49-54,56-58,61-62,68,75H,2,11,13-18,21-38,40-41,43-44H2,1,3-10H3/b20-19-,45-39+,48-42+/t46-,47+,49+,50+,51?,52+,53-,54-,56+,57-,58-,61+,62+,66+/m0/s1.
What are the key properties of 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate?
4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate has a molecular weight of 1138.57 g/mol, XLogP of 12.17, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1R,2R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methylcyclohexyl] 1-O-[(Z)-octadec-9-enyl] butanedioate is sourced from PubChem (CID 160684136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).