[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

C37H44O17 — CID 162969736

IUPAC[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
SMILESCOC(=O)CC1C2(C)CC3(O)C(OC(=O)C(C)C)(C2OC(C)=O)C2OC4(C)OC5(C(O)C(OC(C)=O)C67CC6(C(O)C(=O)OC7c6ccoc6)C25O4)C13C
InChIInChI=1S/C37H44O17/c1-15(2)25(43)51-35-27(49-17(4)39)29(5)13-34(35,45)30(6,19(29)11-20(40)46-8)36-21(41)24(48-16(3)38)32-14-33(32,37(36)28(35)52-31(7,53-36)54-37)22(42)26(44)50-23(32)18-9-10-47-12-18/h9-10,12,15,19,21-24,27-28,41-42,45H,11,13-14H2,1-8H3
InChIKeyJLSMPHIRZVGAOG-UHFFFAOYSA-N
MW760.74 g/mol
LogP0.74
Rot. Bonds7

About [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

[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 (PubChem CID 162969736) has the molecular formula C37H44O17 and a molecular weight of 760.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162969736
Molecular FormulaC37H44O17
Molecular Weight760.74 g/mol
Exact Mass760.26
IUPAC Name[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
SMILESCOC(=O)CC1C2(C)CC3(O)C(OC(=O)C(C)C)(C2OC(C)=O)C2OC4(C)OC5(C(O)C(OC(C)=O)C67CC6(C(O)C(=O)OC7c6ccoc6)C25O4)C13C
InChIInChI=1S/C37H44O17/c1-15(2)25(43)51-35-27(49-17(4)39)29(5)13-34(35,45)30(6,19(29)11-20(40)46-8)36-21(41)24(48-16(3)38)32-14-33(32,37(36)28(35)52-31(7,53-36)54-37)22(42)26(44)50-23(32)18-9-10-47-12-18/h9-10,12,15,19,21-24,27-28,41-42,45H,11,13-14H2,1-8H3
InChIKeyJLSMPHIRZVGAOG-UHFFFAOYSA-N
XLogP0.74
TPSA233.02 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.74
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate
CID 162959254
[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 101280265
[(1S,2S,7R,9R,18S,20R)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
CID 16757939
[(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
[(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-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate
CID 71044976
[(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 124901611
[(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-acetyloxy-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
CID 163025260
[(1R,2S,3R,5S,6R,7R,8R,9S,11R,13S,17S,18R,20R,22R)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 124918882

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC(=O)CC1C2(C)CC3(O)C(OC(=O)C(C)C)(C2OC(C)=O)C2OC4(C)OC5(C(O)C(OC(C)=O)C67CC6(C(O)C(=O)OC7c6ccoc6)C25O4)C13C.
What is the InChIKey of [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?
The InChIKey is JLSMPHIRZVGAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O17/c1-15(2)25(43)51-35-27(49-17(4)39)29(5)13-34(35,45)30(6,19(29)11-20(40)46-8)36-21(41)24(48-16(3)38)32-14-33(32,37(36)28(35)52-31(7,53-36)54-37)22(42)26(44)50-23(32)18-9-10-47-12-18/h9-10,12,15,19,21-24,27-28,41-42,45H,11,13-14H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 760.74 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162969736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).