[2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate

C35H50O13 — CID 163033286

IUPAC[2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate
SMILESC=C1CC(OC(C)=O)C(OC(C)=O)C2(C)C(OC(=O)C(C)C)CC(OC(=O)CC(C)C)C(C)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12
InChIInChI=1S/C35H50O13/c1-16(2)12-28(39)46-24-15-26(47-32(40)17(3)4)34(11)29(19(6)13-25(43-21(8)36)30(34)44-22(9)37)31(45-23(10)38)35(42)20(7)33(41)48-27(35)14-18(24)5/h14,16-17,20,24-27,29-31,42H,6,12-13,15H2,1-5,7-11H3
InChIKeyGAGRCAKSDOJRKT-UHFFFAOYSA-N
MW678.77 g/mol
LogP3.53
Rot. Bonds8

About [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate

[2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate (PubChem CID 163033286) has the molecular formula C35H50O13 and a molecular weight of 678.77 g/mol. Its IUPAC name is [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate
PubChem CID163033286
Molecular FormulaC35H50O13
Molecular Weight678.77 g/mol
Exact Mass678.33
IUPAC Name[2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate
SMILESC=C1CC(OC(C)=O)C(OC(C)=O)C2(C)C(OC(=O)C(C)C)CC(OC(=O)CC(C)C)C(C)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12
InChIInChI=1S/C35H50O13/c1-16(2)12-28(39)46-24-15-26(47-32(40)17(3)4)34(11)29(19(6)13-25(43-21(8)36)30(34)44-22(9)37)31(45-23(10)38)35(42)20(7)33(41)48-27(35)14-18(24)5/h14,16-17,20,24-27,29-31,42H,6,12-13,15H2,1-5,7-11H3
InChIKeyGAGRCAKSDOJRKT-UHFFFAOYSA-N
XLogP3.53
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] 3-methylbutanoate
CID 162650807
[(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate
CID 163186733
(2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl) 3-acetyloxybutanoate
CID 73114238
[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate
CID 71524499
(2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate
CID 73238391
[(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl acetate
CID 101406148
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-14-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl]methyl 3-methylbutanoate
CID 71523979
[(1S,2S,3S,4R,7S,8Z,10Z,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
CID 163086312
[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
CID 163018942
[(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,12,14-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-16-yl] 3-methylbutanoate
CID 162855042
[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
CID 163185117
[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070

Frequently Asked Questions

What is the IUPAC name of [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate?
The IUPAC name of [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate (CID 163033286) is [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate.
What is the SMILES notation for [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate?
The canonical SMILES for [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate is C=C1CC(OC(C)=O)C(OC(C)=O)C2(C)C(OC(=O)C(C)C)CC(OC(=O)CC(C)C)C(C)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12.
What is the InChIKey of [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate?
The InChIKey is GAGRCAKSDOJRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O13/c1-16(2)12-28(39)46-24-15-26(47-32(40)17(3)4)34(11)29(19(6)13-25(43-21(8)36)30(34)44-22(9)37)31(45-23(10)38)35(42)20(7)33(41)48-27(35)14-18(24)5/h14,16-17,20,24-27,29-31,42H,6,12-13,15H2,1-5,7-11H3.
What are the key properties of [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate?
[2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate has a molecular weight of 678.77 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate is sourced from PubChem (CID 163033286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).