[(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate

C39H58O9 — CID 72946414

IUPAC[(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
SMILESCCc1oc([C@H](C)/C=C(\C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)c2oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C39H58O9/c1-15-30(41)22(7)37-25(10)34(44)26(11)38(48-37)28(13)39(47-32(42)17-19(3)4)27(12)36(45-29(14)40)21(6)18-20(5)35-24(9)33(43)23(8)31(16-2)46-35/h18-20,22,27-28,30,36,39,41H,15-17H2,1-14H3/b21-18+/t20-,22+,27+,28+,30+,36+,39-/m1/s1
InChIKeyNMLWCWUHSXEYRS-XAFYSACOSA-N
MW670.88 g/mol
LogP7.64
Rot. Bonds15

About [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate

[(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate (PubChem CID 72946414) has the molecular formula C39H58O9 and a molecular weight of 670.88 g/mol. Its IUPAC name is [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
PubChem CID72946414
Molecular FormulaC39H58O9
Molecular Weight670.88 g/mol
Exact Mass670.41
IUPAC Name[(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
SMILESCCc1oc([C@H](C)/C=C(\C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)c2oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C39H58O9/c1-15-30(41)22(7)37-25(10)34(44)26(11)38(48-37)28(13)39(47-32(42)17-19(3)4)27(12)36(45-29(14)40)21(6)18-20(5)35-24(9)33(43)23(8)31(16-2)46-35/h18-20,22,27-28,30,36,39,41H,15-17H2,1-14H3/b21-18+/t20-,22+,27+,28+,30+,36+,39-/m1/s1
InChIKeyNMLWCWUHSXEYRS-XAFYSACOSA-N
XLogP7.64
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
The IUPAC name of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate (CID 72946414) is [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
The canonical SMILES for [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate is CCc1oc([C@H](C)/C=C(\C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)c2oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c2C)c(C)c(=O)c1C.
What is the InChIKey of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
The InChIKey is NMLWCWUHSXEYRS-XAFYSACOSA-N. The full InChI is InChI=1S/C39H58O9/c1-15-30(41)22(7)37-25(10)34(44)26(11)38(48-37)28(13)39(47-32(42)17-19(3)4)27(12)36(45-29(14)40)21(6)18-20(5)35-24(9)33(43)23(8)31(16-2)46-35/h18-20,22,27-28,30,36,39,41H,15-17H2,1-14H3/b21-18+/t20-,22+,27+,28+,30+,36+,39-/m1/s1.
What are the key properties of [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate?
[(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate has a molecular weight of 670.88 g/mol, XLogP of 7.64, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4R,5R,8R)-5-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate is sourced from PubChem (CID 72946414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).