methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

C30H36O10 — CID 165057120

IUPACmethyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILESC=C1CC2C(C)(C(=O)c3ccoc3)CCC34OC5(C)OC23C(O1)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)OC
InChIInChI=1S/C30H36O10/c1-15-11-18-23(2,20(32)16-7-10-36-13-16)8-9-27-25(4)17(12-19(31)35-6)24(3)14-28(25)29(34,21(24)33)22(37-15)30(18,27)40-26(5,38-27)39-28/h7,10,13,17-18,21-22,33-34H,1,8-9,11-12,14H2,2-6H3
InChIKeyBAKQTOZTSTZYHJ-UHFFFAOYSA-N
MW556.61 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate (PubChem CID 165057120) has the molecular formula C30H36O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
PubChem CID165057120
Molecular FormulaC30H36O10
Molecular Weight556.61 g/mol
Exact Mass556.23
IUPAC Namemethyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILESC=C1CC2C(C)(C(=O)c3ccoc3)CCC34OC5(C)OC23C(O1)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)OC
InChIInChI=1S/C30H36O10/c1-15-11-18-23(2,20(32)16-7-10-36-13-16)8-9-27-25(4)17(12-19(31)35-6)24(3)14-28(25)29(34,21(24)33)22(37-15)30(18,27)40-26(5,38-27)39-28/h7,10,13,17-18,21-22,33-34H,1,8-9,11-12,14H2,2-6H3
InChIKeyBAKQTOZTSTZYHJ-UHFFFAOYSA-N
XLogP2.86
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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

[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 160700780
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
methyl 2-[4-[furan-3-yl(hydroxy)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;methyl 2-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 158506947
methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate
CID 71045030
[(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate
CID 71770766
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-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 167109617
CID 178037339
CID 178037339
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
2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid
CID 178037347
[6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate
CID 163049982
methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-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 138465880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate (CID 165057120) is methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate is C=C1CC2C(C)(C(=O)c3ccoc3)CCC34OC5(C)OC23C(O1)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)OC.
What is the InChIKey of methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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 BAKQTOZTSTZYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O10/c1-15-11-18-23(2,20(32)16-7-10-36-13-16)8-9-27-25(4)17(12-19(31)35-6)24(3)14-28(25)29(34,21(24)33)22(37-15)30(18,27)40-26(5,38-27)39-28/h7,10,13,17-18,21-22,33-34H,1,8-9,11-12,14H2,2-6H3.
What are the key properties of methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate?
methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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 556.61 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-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 165057120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).