(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid

C43H66O18 — CID 139249736

IUPAC(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
SMILESCOC(=O)/C=C1/C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CC(=O)O)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C43H66O18/c1-24(44)34(48)21-31-17-28(18-38(52)54-9)39(58-26(3)46)43(56-11,61-31)40(4,5)13-12-30-14-27(16-37(51)53-8)15-33(59-30)23-42(55-10)41(6,7)35(57-25(2)45)22-32(60-42)19-29(47)20-36(49)50/h12-13,16,18,24,29-35,39,44,47-48H,14-15,17,19-23H2,1-11H3,(H,49,50)/b13-12+,27-16+,28-18+/t24-,29-,30+,31+,32-,33+,34-,35+,39+,42+,43-/m1/s1
InChIKeyZVBRCRPLLQQDEC-SYPDEYQLSA-N
MW870.98 g/mol
LogP3.22
Rot. Bonds18

About (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid

(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid (PubChem CID 139249736) has the molecular formula C43H66O18 and a molecular weight of 870.98 g/mol. Its IUPAC name is (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
PubChem CID139249736
Molecular FormulaC43H66O18
Molecular Weight870.98 g/mol
Exact Mass870.42
IUPAC Name(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
SMILESCOC(=O)/C=C1/C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CC(=O)O)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C43H66O18/c1-24(44)34(48)21-31-17-28(18-38(52)54-9)39(58-26(3)46)43(56-11,61-31)40(4,5)13-12-30-14-27(16-37(51)53-8)15-33(59-30)23-42(55-10)41(6,7)35(57-25(2)45)22-32(60-42)19-29(47)20-36(49)50/h12-13,16,18,24,29-35,39,44,47-48H,14-15,17,19-23H2,1-11H3,(H,49,50)/b13-12+,27-16+,28-18+/t24-,29-,30+,31+,32-,33+,34-,35+,39+,42+,43-/m1/s1
InChIKeyZVBRCRPLLQQDEC-SYPDEYQLSA-N
XLogP3.22
TPSA249.34 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.98
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
The IUPAC name of (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid (CID 139249736) is (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid is COC(=O)/C=C1/C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CC(=O)O)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)[C@@H]2OC(C)=O)C1.
What is the InChIKey of (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
The InChIKey is ZVBRCRPLLQQDEC-SYPDEYQLSA-N. The full InChI is InChI=1S/C43H66O18/c1-24(44)34(48)21-31-17-28(18-38(52)54-9)39(58-26(3)46)43(56-11,61-31)40(4,5)13-12-30-14-27(16-37(51)53-8)15-33(59-30)23-42(55-10)41(6,7)35(57-25(2)45)22-32(60-42)19-29(47)20-36(49)50/h12-13,16,18,24,29-35,39,44,47-48H,14-15,17,19-23H2,1-11H3,(H,49,50)/b13-12+,27-16+,28-18+/t24-,29-,30+,31+,32-,33+,34-,35+,39+,42+,43-/m1/s1.
What are the key properties of (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid?
(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid has a molecular weight of 870.98 g/mol, XLogP of 3.22, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 139249736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).