[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 163102662

IUPAC[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(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/b31-18-/t22-,28-,29+,32-,33+,35-,36-,37-,38+,39-,40-,42+/m1/s1
InChIKeyCXKBWSKCWUZSCA-RFBDNJBOSA-N
MW790.94 g/mol
LogP5.35
Rot. Bonds14

About [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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

[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 163102662) has the molecular formula C42H62O14 and a molecular weight of 790.94 g/mol. Its IUPAC name is [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 CID163102662
Molecular FormulaC42H62O14
Molecular Weight790.94 g/mol
Exact Mass790.41
IUPAC Name[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(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/b31-18-/t22-,28-,29+,32-,33+,35-,36-,37-,38+,39-,40-,42+/m1/s1
InChIKeyCXKBWSKCWUZSCA-RFBDNJBOSA-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 [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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

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Launch Full Analysis

Related Compounds

Fusicoccin
CID 447573
Diterpene glucoside
CID 71511033
Fusicoccin C
CID 101306709
(2S,3R,4S,5S,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-(hydroxymethyl)oxane-3,4,5-triol
CID 71511032
(4R,5R,6R,6aS,9S,10aR)-1,2,4,5,6,6a,7,8,9,10a-Decahydro-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(1-methylethyl)dicyclopenta(a,d)cycloocten-4-yl alpha-D-glucopyranoside
CID 5281364
Fusicoccin A
CID 12309993
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 162875535
[(2S)-2-[(1Z,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-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 52940549
[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
CID 53325051
2-{[1S,5R,6R,6aS,9S,9a(10)E,10aR]-4-{[(5xi)-3-O-Acetyl-6-O-(2-methylbut-3-en-2-yl)-alpha-D-xylo-hexopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl}propyl acetate
CID 71308204
(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) acetate
CID 73228153
3-epifusicoccin Q
CID 101107433

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 163102662) is [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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-RFBDNJBOSA-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/b31-18-/t22-,28-,29+,32-,33+,35-,36-,37-,38+,39-,40-,42+/m1/s1.
What are the key properties of [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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?
[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 [(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-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 163102662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).