[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate

C39H47NO12 — CID 10372704

IUPAC[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)[C@@H]1OC(C)(C)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/C39H47NO12/c1-18(15-12-16-41)32(49-24(7)42)22(5)34-23(6)33(50-38(8,9)51-34)19(2)13-11-14-20(3)37(47)40-25-17-26(43)27-28(31(25)45)30(44)21(4)35-29(27)36(46)39(10,48)52-35/h11-19,22-23,32-34,44,48H,1-10H3,(H,40,47)/b13-11+,15-12+,20-14-/t18-,19+,22+,23-,32-,33+,34+,39+/m1/s1
InChIKeyLHQBNUOTIPLORF-JRKGVWSGSA-N
MW721.80 g/mol
LogP4.62
Rot. Bonds11

About [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate

[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate (PubChem CID 10372704) has the molecular formula C39H47NO12 and a molecular weight of 721.80 g/mol. Its IUPAC name is [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
PubChem CID10372704
Molecular FormulaC39H47NO12
Molecular Weight721.80 g/mol
Exact Mass721.31
IUPAC Name[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)[C@@H]1OC(C)(C)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/C39H47NO12/c1-18(15-12-16-41)32(49-24(7)42)22(5)34-23(6)33(50-38(8,9)51-34)19(2)13-11-14-20(3)37(47)40-25-17-26(43)27-28(31(25)45)30(44)21(4)35-29(27)36(46)39(10,48)52-35/h11-19,22-23,32-34,44,48H,1-10H3,(H,40,47)/b13-11+,15-12+,20-14-/t18-,19+,22+,23-,32-,33+,34+,39+/m1/s1
InChIKeyLHQBNUOTIPLORF-JRKGVWSGSA-N
XLogP4.62
TPSA191.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-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,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
The IUPAC name of [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate (CID 10372704) is [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate.
What is the SMILES notation for [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
The canonical SMILES for [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate is CC(=O)O[C@@H]([C@H](C)[C@@H]1OC(C)(C)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,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
The InChIKey is LHQBNUOTIPLORF-JRKGVWSGSA-N. The full InChI is InChI=1S/C39H47NO12/c1-18(15-12-16-41)32(49-24(7)42)22(5)34-23(6)33(50-38(8,9)51-34)19(2)13-11-14-20(3)37(47)40-25-17-26(43)27-28(31(25)45)30(44)21(4)35-29(27)36(46)39(10,48)52-35/h11-19,22-23,32-34,44,48H,1-10H3,(H,40,47)/b13-11+,15-12+,20-14-/t18-,19+,22+,23-,32-,33+,34+,39+/m1/s1.
What are the key properties of [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate?
[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate has a molecular weight of 721.80 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate is sourced from PubChem (CID 10372704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).