[(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

C42H56O19 — CID 101486451

IUPAC[(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCCOC1C2(OOC)C(OC(=O)[C@@]3(C)O[C@@H]3C)C3(C)CC2(OC(C)=O)[C@@](C)([C@H]3CC(=O)OC)[C@]23OC4(C)O[C@](CC(=O)OC)([C@@]12O4)[C@@](C)([C@H](OC(C)=O)c1ccoc1)CC3O
InChIInChI=1S/C42H56O19/c1-13-53-31-40(61-51-12)30(55-32(48)35(7)21(2)56-35)33(5)20-39(40,57-23(4)44)36(8,25(33)16-27(46)49-10)41-26(45)17-34(6,29(54-22(3)43)24-14-15-52-19-24)38(18-28(47)50-11)42(31,41)60-37(9,58-38)59-41/h14-15,19,21,25-26,29-31,45H,13,16-18,20H2,1-12H3/t21-,25+,26?,29-,30?,31?,33?,34-,35+,36-,37?,38+,39?,40?,41+,42+/m1/s1
InChIKeyAFQDRRCRFNONDF-YHRLRELMSA-N
MW864.89 g/mol
LogP2.92
Rot. Bonds14

About [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

[(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 101486451) has the molecular formula C42H56O19 and a molecular weight of 864.89 g/mol. Its IUPAC name is [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID101486451
Molecular FormulaC42H56O19
Molecular Weight864.89 g/mol
Exact Mass864.34
IUPAC Name[(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCCOC1C2(OOC)C(OC(=O)[C@@]3(C)O[C@@H]3C)C3(C)CC2(OC(C)=O)[C@@](C)([C@H]3CC(=O)OC)[C@]23OC4(C)O[C@](CC(=O)OC)([C@@]12O4)[C@@](C)([C@H](OC(C)=O)c1ccoc1)CC3O
InChIInChI=1S/C42H56O19/c1-13-53-31-40(61-51-12)30(55-32(48)35(7)21(2)56-35)33(5)20-39(40,57-23(4)44)36(8,25(33)16-27(46)49-10)41-26(45)17-34(6,29(54-22(3)43)24-14-15-52-19-24)38(18-28(47)50-11)42(31,41)60-37(9,58-38)59-41/h14-15,19,21,25-26,29-31,45H,13,16-18,20H2,1-12H3/t21-,25+,26?,29-,30?,31?,33?,34-,35+,36-,37?,38+,39?,40?,41+,42+/m1/s1
InChIKeyAFQDRRCRFNONDF-YHRLRELMSA-N
XLogP2.92
TPSA232.78 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(1R,2R,3R,5S,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate
CID 10919911
[(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate
CID 42615022
[(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 23281502
methyl 2-[15,16-diacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 25143081
methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14S,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,16-trihydroxy-8,12,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
CID 46832519
methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 118712126
[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 101280265
[(1S,2S,7R,9R,18S,20R)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
CID 16757939
methyl 2-[(1R,2R,3R,4R,5S,6E,9R,10R,12R,14R,15S,16S,17R,18S,19S)-2,3,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 163191320
[3,22-diacetyloxy-5-(furan-3-yl)-2,8,16-trihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate
CID 162969736
methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 74395493
methyl 2-[2,3,16-triacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxy-2-methylpropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 162855683

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (CID 101486451) is [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is CCOC1C2(OOC)C(OC(=O)[C@@]3(C)O[C@@H]3C)C3(C)CC2(OC(C)=O)[C@@](C)([C@H]3CC(=O)OC)[C@]23OC4(C)O[C@](CC(=O)OC)([C@@]12O4)[C@@](C)([C@H](OC(C)=O)c1ccoc1)CC3O.
What is the InChIKey of [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is AFQDRRCRFNONDF-YHRLRELMSA-N. The full InChI is InChI=1S/C42H56O19/c1-13-53-31-40(61-51-12)30(55-32(48)35(7)21(2)56-35)33(5)20-39(40,57-23(4)44)36(8,25(33)16-27(46)49-10)41-26(45)17-34(6,29(54-22(3)43)24-14-15-52-19-24)38(18-28(47)50-11)42(31,41)60-37(9,58-38)59-41/h14-15,19,21,25-26,29-31,45H,13,16-18,20H2,1-12H3/t21-,25+,26?,29-,30?,31?,33?,34-,35+,36-,37?,38+,39?,40?,41+,42+/m1/s1.
What are the key properties of [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
[(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 864.89 g/mol, XLogP of 2.92, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,9S,13S,14R,18S)-3-acetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-8-ethoxy-16-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-7-methylperoxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 101486451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).