[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate

C36H41NO13S — CID 10349971

IUPAC[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)[C@@H]1OS(=O)O[C@@H]([C@@H](C)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O)O4)C2=O)[C@H]1C)[C@H](C)/C=C/C=O
InChIInChI=1S/C36H41NO13S/c1-16(13-10-14-38)30(47-22(7)39)20(5)32-21(6)31(49-51(46)50-32)17(2)11-9-12-18(3)35(44)37-23-15-24(40)25-26(29(23)42)28(41)19(4)33-27(25)34(43)36(8,45)48-33/h9-17,20-21,30-32,41,45H,1-8H3,(H,37,44)/b11-9+,13-10+,18-12-/t16-,17+,20+,21-,30-,31+,32+,36+,51?/m1/s1
InChIKeyKZIXUAYAGROJMC-NWZGXVPOSA-N
MW727.78 g/mol
LogP3.46
Rot. Bonds11

About [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate

[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate (PubChem CID 10349971) has the molecular formula C36H41NO13S and a molecular weight of 727.78 g/mol. Its IUPAC name is [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
PubChem CID10349971
Molecular FormulaC36H41NO13S
Molecular Weight727.78 g/mol
Exact Mass727.23
IUPAC Name[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)[C@@H]1OS(=O)O[C@@H]([C@@H](C)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O)O4)C2=O)[C@H]1C)[C@H](C)/C=C/C=O
InChIInChI=1S/C36H41NO13S/c1-16(13-10-14-38)30(47-22(7)39)20(5)32-21(6)31(49-51(46)50-32)17(2)11-9-12-18(3)35(44)37-23-15-24(40)25-26(29(23)42)28(41)19(4)33-27(25)34(43)36(8,45)48-33/h9-17,20-21,30-32,41,45H,1-8H3,(H,37,44)/b11-9+,13-10+,18-12-/t16-,17+,20+,21-,30-,31+,32+,36+,51?/m1/s1
InChIKeyKZIXUAYAGROJMC-NWZGXVPOSA-N
XLogP3.46
TPSA208.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.78
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
The IUPAC name of [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate (CID 10349971) is [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate is CC(=O)O[C@@H]([C@H](C)[C@@H]1OS(=O)O[C@@H]([C@@H](C)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O)O4)C2=O)[C@H]1C)[C@H](C)/C=C/C=O.
What is the InChIKey of [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
The InChIKey is KZIXUAYAGROJMC-NWZGXVPOSA-N. The full InChI is InChI=1S/C36H41NO13S/c1-16(13-10-14-38)30(47-22(7)39)20(5)32-21(6)31(49-51(46)50-32)17(2)11-9-12-18(3)35(44)37-23-15-24(40)25-26(29(23)42)28(41)19(4)33-27(25)34(43)36(8,45)48-33/h9-17,20-21,30-32,41,45H,1-8H3,(H,37,44)/b11-9+,13-10+,18-12-/t16-,17+,20+,21-,30-,31+,32+,36+,51?/m1/s1.
What are the key properties of [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate has a molecular weight of 727.78 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate is sourced from PubChem (CID 10349971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).