[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate

C40H62O11 — CID 171597962

IUPAC[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
SMILESC=CC(C)(C)OC[C@H]1O[C@@H]2O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O)[C@]4(C)/C=C4/[C@@H](COC)CC[C@H]4[C@@H](C)[C@H]3OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C40H62O11/c1-13-37(5,6)45-20-28-32-34(50-39(9,10)49-32)35-36(46-28)47-33-30-26(21(2)18-44-23(4)41)16-29(42)40(30,11)17-27-24(19-43-12)14-15-25(27)22(3)31(33)48-38(7,8)51-35/h13,17,21-22,24-25,28-29,31-36,42H,1,14-16,18-20H2,2-12H3/b27-17-/t21-,22-,24-,25+,28-,29+,31-,32-,33-,34+,35-,36-,40+/m1/s1
InChIKeyKZFHEZWZVMJXFK-PXZXYYKFSA-N
MW718.92 g/mol
LogP5.63
Rot. Bonds9

About [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate

[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate (PubChem CID 171597962) has the molecular formula C40H62O11 and a molecular weight of 718.92 g/mol. Its IUPAC name is [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
PubChem CID171597962
Molecular FormulaC40H62O11
Molecular Weight718.92 g/mol
Exact Mass718.43
IUPAC Name[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
SMILESC=CC(C)(C)OC[C@H]1O[C@@H]2O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O)[C@]4(C)/C=C4/[C@@H](COC)CC[C@H]4[C@@H](C)[C@H]3OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C40H62O11/c1-13-37(5,6)45-20-28-32-34(50-39(9,10)49-32)35-36(46-28)47-33-30-26(21(2)18-44-23(4)41)16-29(42)40(30,11)17-27-24(19-43-12)14-15-25(27)22(3)31(33)48-38(7,8)51-35/h13,17,21-22,24-25,28-29,31-36,42H,1,14-16,18-20H2,2-12H3/b27-17-/t21-,22-,24-,25+,28-,29+,31-,32-,33-,34+,35-,36-,40+/m1/s1
InChIKeyKZFHEZWZVMJXFK-PXZXYYKFSA-N
XLogP5.63
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate with MolForge

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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
2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(1-methylethyl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-9-yl]ethyl formate (non-preferred name)
CID 25241379
Fusicoccin A-Thf
CID 101950777
(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
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
3-epifusicoccin Q
CID 101107433

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate (CID 171597962) is [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate is C=CC(C)(C)OC[C@H]1O[C@@H]2O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O)[C@]4(C)/C=C4/[C@@H](COC)CC[C@H]4[C@@H](C)[C@H]3OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
The InChIKey is KZFHEZWZVMJXFK-PXZXYYKFSA-N. The full InChI is InChI=1S/C40H62O11/c1-13-37(5,6)45-20-28-32-34(50-39(9,10)49-32)35-36(46-28)47-33-30-26(21(2)18-44-23(4)41)16-29(42)40(30,11)17-27-24(19-43-12)14-15-25(27)22(3)31(33)48-38(7,8)51-35/h13,17,21-22,24-25,28-29,31-36,42H,1,14-16,18-20H2,2-12H3/b27-17-/t21-,22-,24-,25+,28-,29+,31-,32-,33-,34+,35-,36-,40+/m1/s1.
What are the key properties of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate has a molecular weight of 718.92 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate is sourced from PubChem (CID 171597962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).