[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate

C40H54O10 — CID 163000887

IUPAC[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OC/C(C)=C\CC[C@H](C)C1=C(O)C(C2=C(C)C(=O)C(=O)C([C@@H](C)CC/C=C(/C)COC(=O)[C@@H](C)CC)=C2O)=C(C)C(=O)C1=O
InChIInChI=1S/C40H54O10/c1-11-23(5)39(47)49-19-21(3)15-13-17-25(7)29-35(43)31(27(9)33(41)37(29)45)32-28(10)34(42)38(46)30(36(32)44)26(8)18-14-16-22(4)20-50-40(48)24(6)12-2/h15-16,23-26,43-44H,11-14,17-20H2,1-10H3/b21-15-,22-16-/t23-,24+,25-,26-/m0/s1
InChIKeyKETQEKPDYURIPT-ZMUJVOTGSA-N
MW694.86 g/mol
LogP7.45
Rot. Bonds17

About [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate

[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate (PubChem CID 163000887) has the molecular formula C40H54O10 and a molecular weight of 694.86 g/mol. Its IUPAC name is [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate
PubChem CID163000887
Molecular FormulaC40H54O10
Molecular Weight694.86 g/mol
Exact Mass694.37
IUPAC Name[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OC/C(C)=C\CC[C@H](C)C1=C(O)C(C2=C(C)C(=O)C(=O)C([C@@H](C)CC/C=C(/C)COC(=O)[C@@H](C)CC)=C2O)=C(C)C(=O)C1=O
InChIInChI=1S/C40H54O10/c1-11-23(5)39(47)49-19-21(3)15-13-17-25(7)29-35(43)31(27(9)33(41)37(29)45)32-28(10)34(42)38(46)30(36(32)44)26(8)18-14-16-22(4)20-50-40(48)24(6)12-2/h15-16,23-26,43-44H,11-14,17-20H2,1-10H3/b21-15-,22-16-/t23-,24+,25-,26-/m0/s1
InChIKeyKETQEKPDYURIPT-ZMUJVOTGSA-N
XLogP7.45
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate with MolForge

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Related Compounds

[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
CID 162964299
[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162981815
4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
CID 91750045
methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate
CID 71473583
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
ethane;ethyl 2-methylbutanoate
CID 144747106
[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate
CID 71507544
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
[(3R)-3-[(2R)-2-methylbutanoyl]oxypentyl] (2R)-2-methylbutanoate
CID 98854584

Frequently Asked Questions

What is the IUPAC name of [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate?
The IUPAC name of [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate (CID 163000887) is [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate?
The canonical SMILES for [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate is CC[C@@H](C)C(=O)OC/C(C)=C\CC[C@H](C)C1=C(O)C(C2=C(C)C(=O)C(=O)C([C@@H](C)CC/C=C(/C)COC(=O)[C@@H](C)CC)=C2O)=C(C)C(=O)C1=O.
What is the InChIKey of [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate?
The InChIKey is KETQEKPDYURIPT-ZMUJVOTGSA-N. The full InChI is InChI=1S/C40H54O10/c1-11-23(5)39(47)49-19-21(3)15-13-17-25(7)29-35(43)31(27(9)33(41)37(29)45)32-28(10)34(42)38(46)30(36(32)44)26(8)18-14-16-22(4)20-50-40(48)24(6)12-2/h15-16,23-26,43-44H,11-14,17-20H2,1-10H3/b21-15-,22-16-/t23-,24+,25-,26-/m0/s1.
What are the key properties of [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate?
[(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate has a molecular weight of 694.86 g/mol, XLogP of 7.45, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6S)-6-[2-hydroxy-3-[6-hydroxy-2-methyl-5-[(Z,2S)-6-methyl-7-[(2R)-2-methylbutanoyl]oxyhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]-2-methylhept-2-enyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163000887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).