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

C42H50O20 — CID 163191320

IUPACmethyl 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
SMILESCC/C(O)=C1\C(=O)O[C@@H]2[C@@]3(O)[C@@H](OC(C)=O)C4(C)C[C@]35O[C@]3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O3)[C@]5(COC(C)=O)[C@H]4CC(=O)OC
InChIInChI=1S/C42H50O20/c1-11-24(48)27-28-36(8,29(55-19(3)44)23-12-13-53-15-23)30(56-20(4)45)31(57-21(5)46)42-38(17-54-18(2)43)25(14-26(49)52-10)35(7)16-39(38)40(51,33(35)58-22(6)47)34(59-32(27)50)41(28,42)61-37(9,60-39)62-42/h12-13,15,25,28-31,33-34,48,51H,11,14,16-17H2,1-10H3/b27-24+/t25-,28+,29-,30-,31+,33-,34+,35?,36+,37+,38+,39+,40-,41+,42-/m0/s1
InChIKeyVUDNTESGCKFDLS-IIEPPGDESA-N
MW874.84 g/mol
LogP2.33
Rot. Bonds11

About 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

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 (PubChem CID 163191320) has the molecular formula C42H50O20 and a molecular weight of 874.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163191320
Molecular FormulaC42H50O20
Molecular Weight874.84 g/mol
Exact Mass874.29
IUPAC Namemethyl 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
SMILESCC/C(O)=C1\C(=O)O[C@@H]2[C@@]3(O)[C@@H](OC(C)=O)C4(C)C[C@]35O[C@]3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O3)[C@]5(COC(C)=O)[C@H]4CC(=O)OC
InChIInChI=1S/C42H50O20/c1-11-24(48)27-28-36(8,29(55-19(3)44)23-12-13-53-15-23)30(56-20(4)45)31(57-21(5)46)42-38(17-54-18(2)43)25(14-26(49)52-10)35(7)16-39(38)40(51,33(35)58-22(6)47)34(59-32(27)50)41(28,42)61-37(9,60-39)62-42/h12-13,15,25,28-31,33-34,48,51H,11,14,16-17H2,1-10H3/b27-24+/t25-,28+,29-,30-,31+,33-,34+,35?,36+,37+,38+,39+,40-,41+,42-/m0/s1
InChIKeyVUDNTESGCKFDLS-IIEPPGDESA-N
XLogP2.33
TPSA265.39 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.84
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
[(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
[(1R,2S,3Z,6S,7R,8R,9R,10R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-hydroxy-2-methylpropanoate
CID 54718933
methyl 2-[(6Z)-4-[acetyloxy(furan-3-yl)methyl]-6-(1-hydroxy-2-methylpropylidene)-15-methoxy-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 138465611
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
[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate
CID 175744413
[(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
CID 163055270
methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-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 25141512
[(1R,6S,7R,9R,10R,15R,16S,19S,20S)-18-acetyloxy-6-(furan-3-yl)-9,19,20-trimethoxy-3-(1-methoxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
CID 6708570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(O)=C1\C(=O)O[C@@H]2[C@@]3(O)[C@@H](OC(C)=O)C4(C)C[C@]35O[C@]3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]6(O3)[C@]5(COC(C)=O)[C@H]4CC(=O)OC.
What is the InChIKey of 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?
The InChIKey is VUDNTESGCKFDLS-IIEPPGDESA-N. The full InChI is InChI=1S/C42H50O20/c1-11-24(48)27-28-36(8,29(55-19(3)44)23-12-13-53-15-23)30(56-20(4)45)31(57-21(5)46)42-38(17-54-18(2)43)25(14-26(49)52-10)35(7)16-39(38)40(51,33(35)58-22(6)47)34(59-32(27)50)41(28,42)61-37(9,60-39)62-42/h12-13,15,25,28-31,33-34,48,51H,11,14,16-17H2,1-10H3/b27-24+/t25-,28+,29-,30-,31+,33-,34+,35?,36+,37+,38+,39+,40-,41+,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 874.84 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163191320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).