[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate

C42H68O14 — CID 139249740

IUPAC[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCO[C@@]1(C[C@@H]2C/C(=C/CO)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)C/C(=C\CO)[C@@H]3OC(C)=O)O2)O[C@H](CCO)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C42H68O14/c1-26-35(56-40(8,9)53-26)23-33-22-30(14-18-44)37(51-28(3)47)42(49-11,55-33)38(4,5)16-12-31-20-29(13-17-43)21-34(52-31)25-41(48-10)39(6,7)36(50-27(2)46)24-32(54-41)15-19-45/h12-14,16,26,31-37,43-45H,15,17-25H2,1-11H3/b16-12+,29-13+,30-14+/t26-,31+,32-,33+,34+,35-,36+,37+,41+,42-/m1/s1
InChIKeyAZBULEVEXLQXJN-UEDJHCITSA-N
MW796.99 g/mol
LogP4.81
Rot. Bonds15

About [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate

[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate (PubChem CID 139249740) has the molecular formula C42H68O14 and a molecular weight of 796.99 g/mol. Its IUPAC name is [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate
PubChem CID139249740
Molecular FormulaC42H68O14
Molecular Weight796.99 g/mol
Exact Mass796.46
IUPAC Name[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCO[C@@]1(C[C@@H]2C/C(=C/CO)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)C/C(=C\CO)[C@@H]3OC(C)=O)O2)O[C@H](CCO)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C42H68O14/c1-26-35(56-40(8,9)53-26)23-33-22-30(14-18-44)37(51-28(3)47)42(49-11,55-33)38(4,5)16-12-31-20-29(13-17-43)21-34(52-31)25-41(48-10)39(6,7)36(50-27(2)46)24-32(54-41)15-19-45/h12-14,16,26,31-37,43-45H,15,17-25H2,1-11H3/b16-12+,29-13+,30-14+/t26-,31+,32-,33+,34+,35-,36+,37+,41+,42-/m1/s1
InChIKeyAZBULEVEXLQXJN-UEDJHCITSA-N
XLogP4.81
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate (CID 139249740) is [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate is CO[C@@]1(C[C@@H]2C/C(=C/CO)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@H]4OC(C)(C)O[C@@H]4C)C/C(=C\CO)[C@@H]3OC(C)=O)O2)O[C@H](CCO)C[C@H](OC(C)=O)C1(C)C.
What is the InChIKey of [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is AZBULEVEXLQXJN-UEDJHCITSA-N. The full InChI is InChI=1S/C42H68O14/c1-26-35(56-40(8,9)53-26)23-33-22-30(14-18-44)37(51-28(3)47)42(49-11,55-33)38(4,5)16-12-31-20-29(13-17-43)21-34(52-31)25-41(48-10)39(6,7)36(50-27(2)46)24-32(54-41)15-19-45/h12-14,16,26,31-37,43-45H,15,17-25H2,1-11H3/b16-12+,29-13+,30-14+/t26-,31+,32-,33+,34+,35-,36+,37+,41+,42-/m1/s1.
What are the key properties of [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 796.99 g/mol, XLogP of 4.81, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 139249740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).