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

C36H46O12 — CID 138465611

IUPACmethyl 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
SMILESCOC(=O)CC1C2(C)CC3(OC)C4OC(=O)/C(=C(\O)C(C)C)C5C(C)(C(OC(C)=O)c6ccoc6)CCC67OC(C)(OC546)OC3(C2)C17C
InChIInChI=1S/C36H46O12/c1-18(2)24(39)23-25-30(5,26(44-19(3)37)20-10-13-43-15-20)11-12-34-31(6)21(14-22(38)41-8)29(4)16-33(42-9)28(45-27(23)40)36(25,34)48-32(7,46-34)47-35(31,33)17-29/h10,13,15,18,21,25-26,28,39H,11-12,14,16-17H2,1-9H3/b24-23-
InChIKeyNGGYBISLKMNXRQ-VHXPQNKSSA-N
MW670.75 g/mol
LogP5.06
Rot. Bonds7

About 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

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 (PubChem CID 138465611) has the molecular formula C36H46O12 and a molecular weight of 670.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID138465611
Molecular FormulaC36H46O12
Molecular Weight670.75 g/mol
Exact Mass670.30
IUPAC Namemethyl 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
SMILESCOC(=O)CC1C2(C)CC3(OC)C4OC(=O)/C(=C(\O)C(C)C)C5C(C)(C(OC(C)=O)c6ccoc6)CCC67OC(C)(OC546)OC3(C2)C17C
InChIInChI=1S/C36H46O12/c1-18(2)24(39)23-25-30(5,26(44-19(3)37)20-10-13-43-15-20)11-12-34-31(6)21(14-22(38)41-8)29(4)16-33(42-9)28(45-27(23)40)36(25,34)48-32(7,46-34)47-35(31,33)17-29/h10,13,15,18,21,25-26,28,39H,11-12,14,16-17H2,1-9H3/b24-23-
InChIKeyNGGYBISLKMNXRQ-VHXPQNKSSA-N
XLogP5.06
TPSA149.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1C2(C)CC3(OC)C4OC(=O)/C(=C(\O)C(C)C)C5C(C)(C(OC(C)=O)c6ccoc6)CCC67OC(C)(OC546)OC3(C2)C17C.
What is the InChIKey of 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?
The InChIKey is NGGYBISLKMNXRQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C36H46O12/c1-18(2)24(39)23-25-30(5,26(44-19(3)37)20-10-13-43-15-20)11-12-34-31(6)21(14-22(38)41-8)29(4)16-33(42-9)28(45-27(23)40)36(25,34)48-32(7,46-34)47-35(31,33)17-29/h10,13,15,18,21,25-26,28,39H,11-12,14,16-17H2,1-9H3/b24-23-.
What are the key properties of 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?
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 has a molecular weight of 670.75 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).