methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate

C33H42O13 — CID 178037346

IUPACmethyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
SMILESCOC(=O)CC1C2(C)CC1(C)C13CCC4(C)C(c5ccoc5)OC(=O)CC4C14OC(C)(OCC(O)(C2OC(C)=O)C4OC(C)=O)O3
InChIInChI=1S/C33H42O13/c1-17(34)42-25-28(4)15-29(5,20(28)12-22(36)39-7)32-10-9-27(3)21(13-23(37)44-24(27)19-8-11-40-14-19)33(32)26(43-18(2)35)31(25,38)16-41-30(6,45-32)46-33/h8,11,14,20-21,24-26,38H,9-10,12-13,15-16H2,1-7H3
InChIKeyBUVUUYGCZYAUNR-UHFFFAOYSA-N
MW646.69 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate

methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate (PubChem CID 178037346) has the molecular formula C33H42O13 and a molecular weight of 646.69 g/mol. Its IUPAC name is methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
PubChem CID178037346
Molecular FormulaC33H42O13
Molecular Weight646.69 g/mol
Exact Mass646.26
IUPAC Namemethyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
SMILESCOC(=O)CC1C2(C)CC1(C)C13CCC4(C)C(c5ccoc5)OC(=O)CC4C14OC(C)(OCC(O)(C2OC(C)=O)C4OC(C)=O)O3
InChIInChI=1S/C33H42O13/c1-17(34)42-25-28(4)15-29(5,20(28)12-22(36)39-7)32-10-9-27(3)21(13-23(37)44-24(27)19-8-11-40-14-19)33(32)26(43-18(2)35)31(25,38)16-41-30(6,45-32)46-33/h8,11,14,20-21,24-26,38H,9-10,12-13,15-16H2,1-7H3
InChIKeyBUVUUYGCZYAUNR-UHFFFAOYSA-N
XLogP3.12
TPSA166.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate
CID 163111502
[(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,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] (2R)-2-methylbutanoate
CID 162858686
methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 16681018
methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
CID 78158068
CID 178037339
CID 178037339
[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
[(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(furan-3-yl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.02,4.04,13.05,10.014,18]nonadecan-19-yl] 2-methylprop-2-enoate
CID 57333558
[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
CID 162954249
methyl 2-[14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]-2-hydroxyacetate
CID 163023532
methyl 2-[(1S,2S,5S,6S,10R,11S,13R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]acetate
CID 163025598
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate
CID 162929740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate?
The IUPAC name of methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate (CID 178037346) is methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate.
What is the SMILES notation for methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate?
The canonical SMILES for methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate is COC(=O)CC1C2(C)CC1(C)C13CCC4(C)C(c5ccoc5)OC(=O)CC4C14OC(C)(OCC(O)(C2OC(C)=O)C4OC(C)=O)O3.
What is the InChIKey of methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate?
The InChIKey is BUVUUYGCZYAUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O13/c1-17(34)42-25-28(4)15-29(5,20(28)12-22(36)39-7)32-10-9-27(3)21(13-23(37)44-24(27)19-8-11-40-14-19)33(32)26(43-18(2)35)31(25,38)16-41-30(6,45-32)46-33/h8,11,14,20-21,24-26,38H,9-10,12-13,15-16H2,1-7H3.
What are the key properties of methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate?
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate has a molecular weight of 646.69 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate is sourced from PubChem (CID 178037346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).