[(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate

C43H54O18 — CID 54721972

IUPAC[(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate
SMILESCOC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)C(OC(C)=O)[C@]7(C)C(/C(=C(/O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)[C@]14C
InChIInChI=1S/C43H54O18/c1-18(2)27(48)26-28-37(9,29(57-33(26)50)23-13-14-53-16-23)30(54-20(5)44)31(55-21(6)45)43-38(10)24(15-25(47)52-12)36(8)17-40(38)41(51,34(36)58-32(49)19(3)4)35(56-22(7)46)42(28,43)60-39(11,59-40)61-43/h13-14,16,18-19,24,28-31,34-35,48,51H,15,17H2,1-12H3/b27-26-/t24-,28?,29-,30?,31+,34?,35+,36?,37+,38+,39?,40?,41-,42+,43-/m0/s1
InChIKeyKVAGRMDUXLYLAZ-ZGZXWHTRSA-N
MW858.89 g/mol
LogP3.67
Rot. Bonds9

About [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate

[(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate (PubChem CID 54721972) has the molecular formula C43H54O18 and a molecular weight of 858.89 g/mol. Its IUPAC name is [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate.

Molecular Properties

Compound Name[(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate
PubChem CID54721972
Molecular FormulaC43H54O18
Molecular Weight858.89 g/mol
Exact Mass858.33
IUPAC Name[(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate
SMILESCOC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)C(OC(C)=O)[C@]7(C)C(/C(=C(/O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)[C@]14C
InChIInChI=1S/C43H54O18/c1-18(2)27(48)26-28-37(9,29(57-33(26)50)23-13-14-53-16-23)30(54-20(5)44)31(55-21(6)45)43-38(10)24(15-25(47)52-12)36(8)17-40(38)41(51,34(36)58-32(49)19(3)4)35(56-22(7)46)42(28,43)60-39(11,59-40)61-43/h13-14,16,18-19,24,28-31,34-35,48,51H,15,17H2,1-12H3/b27-26-/t24-,28?,29-,30?,31+,34?,35+,36?,37+,38+,39?,40?,41-,42+,43-/m0/s1
InChIKeyKVAGRMDUXLYLAZ-ZGZXWHTRSA-N
XLogP3.67
TPSA239.09 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate?
The IUPAC name of [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate (CID 54721972) is [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate.
What is the SMILES notation for [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate?
The canonical SMILES for [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate is COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)C(OC(C)=O)[C@]7(C)C(/C(=C(/O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)[C@]14C.
What is the InChIKey of [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate?
The InChIKey is KVAGRMDUXLYLAZ-ZGZXWHTRSA-N. The full InChI is InChI=1S/C43H54O18/c1-18(2)27(48)26-28-37(9,29(57-33(26)50)23-13-14-53-16-23)30(54-20(5)44)31(55-21(6)45)43-38(10)24(15-25(47)52-12)36(8)17-40(38)41(51,34(36)58-32(49)19(3)4)35(56-22(7)46)42(28,43)60-39(11,59-40)61-43/h13-14,16,18-19,24,28-31,34-35,48,51H,15,17H2,1-12H3/b27-26-/t24-,28?,29-,30?,31+,34?,35+,36?,37+,38+,39?,40?,41-,42+,43-/m0/s1.
What are the key properties of [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate?
[(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate has a molecular weight of 858.89 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,6S,7R,9R,10R,15R,16S,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-methylpropanoate is sourced from PubChem (CID 54721972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).