methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate

C36H50O12 — CID 163107316

IUPACmethyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate
SMILESCCC(C)C(=O)OC1C(C)(C)C(C(=O)OC)C2(C)C3CCC4(C)C(c5ccoc5)OC(=O)CC4C34OC2(O)C1(O)C4OC(=O)C(C)CC
InChIInChI=1S/C36H50O12/c1-10-18(3)26(38)46-29-31(5,6)24(28(40)43-9)33(8)21-12-14-32(7)22(16-23(37)45-25(32)20-13-15-44-17-20)34(21)30(47-27(39)19(4)11-2)35(29,41)36(33,42)48-34/h13,15,17-19,21-22,24-25,29-30,41-42H,10-12,14,16H2,1-9H3
InChIKeyAYBDREWRKZTAAJ-UHFFFAOYSA-N
MW674.78 g/mol
LogP4.25
Rot. Bonds8

About methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate

methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate (PubChem CID 163107316) has the molecular formula C36H50O12 and a molecular weight of 674.78 g/mol. Its IUPAC name is methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate.

Molecular Properties

Compound Namemethyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate
PubChem CID163107316
Molecular FormulaC36H50O12
Molecular Weight674.78 g/mol
Exact Mass674.33
IUPAC Namemethyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate
SMILESCCC(C)C(=O)OC1C(C)(C)C(C(=O)OC)C2(C)C3CCC4(C)C(c5ccoc5)OC(=O)CC4C34OC2(O)C1(O)C4OC(=O)C(C)CC
InChIInChI=1S/C36H50O12/c1-10-18(3)26(38)46-29-31(5,6)24(28(40)43-9)33(8)21-12-14-32(7)22(16-23(37)45-25(32)20-13-15-44-17-20)34(21)30(47-27(39)19(4)11-2)35(29,41)36(33,42)48-34/h13,15,17-19,21-22,24-25,29-30,41-42H,10-12,14,16H2,1-9H3
InChIKeyAYBDREWRKZTAAJ-UHFFFAOYSA-N
XLogP4.25
TPSA168.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate with MolForge

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Related Compounds

[(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
[(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
[(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
[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate
CID 74070867
[(14R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbutanoate
CID 5315919
[6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate
CID 73226707
[(1S,2R,4S,5R,9R,10R,13S,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 95224372
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
[(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
CID 101420811
[(1R,2S,5R,6S,13R,14S,16R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 162972935
[(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
[(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 102056053

Frequently Asked Questions

What is the IUPAC name of methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate?
The IUPAC name of methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate (CID 163107316) is methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate.
What is the SMILES notation for methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate?
The canonical SMILES for methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate is CCC(C)C(=O)OC1C(C)(C)C(C(=O)OC)C2(C)C3CCC4(C)C(c5ccoc5)OC(=O)CC4C34OC2(O)C1(O)C4OC(=O)C(C)CC.
What is the InChIKey of methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate?
The InChIKey is AYBDREWRKZTAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O12/c1-10-18(3)26(38)46-29-31(5,6)24(28(40)43-9)33(8)21-12-14-32(7)22(16-23(37)45-25(32)20-13-15-44-17-20)34(21)30(47-27(39)19(4)11-2)35(29,41)36(33,42)48-34/h13,15,17-19,21-22,24-25,29-30,41-42H,10-12,14,16H2,1-9H3.
What are the key properties of methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate?
methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate has a molecular weight of 674.78 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate is sourced from PubChem (CID 163107316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).