[(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

C43H58O16 — CID 6708570

IUPAC[(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
SMILESCOC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC)C(OC(=O)C(C)C)[C@]7(C)C(C(=C(OC)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC)[C@@]3(OC)C2OC(C)=O)[C@]14C
InChIInChI=1S/C43H58O16/c1-20(2)27(49-11)26-28-37(7,29(55-33(26)47)23-15-16-53-18-23)30(56-32(46)21(3)4)31(50-12)43-38(8)24(17-25(45)48-10)36(6)19-40(38)42(52-14,34(36)54-22(5)44)35(51-13)41(28,43)58-39(9,57-40)59-43/h15-16,18,20-21,24,28-31,34-35H,17,19H2,1-14H3/t24-,28?,29-,30?,31+,34?,35-,36?,37+,38+,39?,40?,41+,42-,43-/m0/s1
InChIKeyUXEQRVDJXHNPFC-XFGYTHGBSA-N
MW830.92 g/mol
LogP4.57
Rot. Bonds11

About [(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

[(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 (PubChem CID 6708570) has the molecular formula C43H58O16 and a molecular weight of 830.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6708570
Molecular FormulaC43H58O16
Molecular Weight830.92 g/mol
Exact Mass830.37
IUPAC Name[(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
SMILESCOC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC)C(OC(=O)C(C)C)[C@]7(C)C(C(=C(OC)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC)[C@@]3(OC)C2OC(C)=O)[C@]14C
InChIInChI=1S/C43H58O16/c1-20(2)27(49-11)26-28-37(7,29(55-33(26)47)23-15-16-53-18-23)30(56-32(46)21(3)4)31(50-12)43-38(8)24(17-25(45)48-10)36(6)19-40(38)42(52-14,34(36)54-22(5)44)35(51-13)41(28,43)58-39(9,57-40)59-43/h15-16,18,20-21,24,28-31,34-35H,17,19H2,1-14H3/t24-,28?,29-,30?,31+,34?,35-,36?,37+,38+,39?,40?,41+,42-,43-/m0/s1
InChIKeyUXEQRVDJXHNPFC-XFGYTHGBSA-N
XLogP4.57
TPSA182.95 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
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
2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-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-16-yl]acetic acid
CID 54686937
[(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate
CID 56958075
[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-[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,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-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 163105079
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
[(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate
CID 163028606
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC)C(OC(=O)C(C)C)[C@]7(C)C(C(=C(OC)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC)[C@@]3(OC)C2OC(C)=O)[C@]14C.
What is the InChIKey of [(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?
The InChIKey is UXEQRVDJXHNPFC-XFGYTHGBSA-N. The full InChI is InChI=1S/C43H58O16/c1-20(2)27(49-11)26-28-37(7,29(55-33(26)47)23-15-16-53-18-23)30(56-32(46)21(3)4)31(50-12)43-38(8)24(17-25(45)48-10)36(6)19-40(38)42(52-14,34(36)54-22(5)44)35(51-13)41(28,43)58-39(9,57-40)59-43/h15-16,18,20-21,24,28-31,34-35H,17,19H2,1-14H3/t24-,28?,29-,30?,31+,34?,35-,36?,37+,38+,39?,40?,41+,42-,43-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 830.92 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6708570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).