[9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate

C42H62O14 — CID 163102661

IUPAC[9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
SMILESC=CC(C)(C)OCC1OC(OC2C3=C(C(C)C)CC(OC(C)=O)C3(C)C=C3C(COC)CCC3C(C)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C42H62O14/c1-14-41(10,11)49-20-32-36(52-25(7)45)38(53-26(8)46)39(54-27(9)47)40(55-32)56-37-34-30(21(2)3)17-33(50-23(5)43)42(34,12)18-31-28(19-48-13)15-16-29(31)22(4)35(37)51-24(6)44/h14,18,21-22,28-29,32-33,35-40H,1,15-17,19-20H2,2-13H3
InChIKeyCXKBWSKCWUZSCA-UHFFFAOYSA-N
MW790.94 g/mol
LogP5.35
Rot. Bonds14

About [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate

[9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate (PubChem CID 163102661) has the molecular formula C42H62O14 and a molecular weight of 790.94 g/mol. Its IUPAC name is [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
PubChem CID163102661
Molecular FormulaC42H62O14
Molecular Weight790.94 g/mol
Exact Mass790.41
IUPAC Name[9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
SMILESC=CC(C)(C)OCC1OC(OC2C3=C(C(C)C)CC(OC(C)=O)C3(C)C=C3C(COC)CCC3C(C)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C42H62O14/c1-14-41(10,11)49-20-32-36(52-25(7)45)38(53-26(8)46)39(54-27(9)47)40(55-32)56-37-34-30(21(2)3)17-33(50-23(5)43)42(34,12)18-31-28(19-48-13)15-16-29(31)22(4)35(37)51-24(6)44/h14,18,21-22,28-29,32-33,35-40H,1,15-17,19-20H2,2-13H3
InChIKeyCXKBWSKCWUZSCA-UHFFFAOYSA-N
XLogP5.35
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
CID 89424169
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 91305733
(2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
CID 177444139
(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71306453
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 171597971
14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,8,9-triol
CID 76518605
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 171597980
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
CID 143613329
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
The IUPAC name of [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate (CID 163102661) is [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate.
What is the SMILES notation for [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
The canonical SMILES for [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate is C=CC(C)(C)OCC1OC(OC2C3=C(C(C)C)CC(OC(C)=O)C3(C)C=C3C(COC)CCC3C(C)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
The InChIKey is CXKBWSKCWUZSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O14/c1-14-41(10,11)49-20-32-36(52-25(7)45)38(53-26(8)46)39(54-27(9)47)40(55-32)56-37-34-30(21(2)3)17-33(50-23(5)43)42(34,12)18-31-28(19-48-13)15-16-29(31)22(4)35(37)51-24(6)44/h14,18,21-22,28-29,32-33,35-40H,1,15-17,19-20H2,2-13H3.
What are the key properties of [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
[9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate has a molecular weight of 790.94 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate is sourced from PubChem (CID 163102661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).