[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate

C35H42N2O10 — CID 157400755

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC(=O)/C=C/c2ccc(CN(CCO)Cc3c[nH]c4ccccc34)cc2)[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H42N2O10/c1-22-33(45-24(3)40)34(46-25(4)41)32(21-43-23(2)39)47-35(22)44-20-29(42)14-13-26-9-11-27(12-10-26)18-37(15-16-38)19-28-17-36-31-8-6-5-7-30(28)31/h5-14,17,22,32-36,38H,15-16,18-21H2,1-4H3/b14-13+/t22-,32-,33-,34+,35-/m1/s1
InChIKeyHESPNLJLIKWXPM-SAYUTFKSSA-N
MW650.73 g/mol
LogP3.55
Rot. Bonds15

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate (PubChem CID 157400755) has the molecular formula C35H42N2O10 and a molecular weight of 650.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate
PubChem CID157400755
Molecular FormulaC35H42N2O10
Molecular Weight650.73 g/mol
Exact Mass650.28
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC(=O)/C=C/c2ccc(CN(CCO)Cc3c[nH]c4ccccc34)cc2)[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H42N2O10/c1-22-33(45-24(3)40)34(46-25(4)41)32(21-43-23(2)39)47-35(22)44-20-29(42)14-13-26-9-11-27(12-10-26)18-37(15-16-38)19-28-17-36-31-8-6-5-7-30(28)31/h5-14,17,22,32-36,38H,15-16,18-21H2,1-4H3/b14-13+/t22-,32-,33-,34+,35-/m1/s1
InChIKeyHESPNLJLIKWXPM-SAYUTFKSSA-N
XLogP3.55
TPSA153.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate (CID 157400755) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC(=O)/C=C/c2ccc(CN(CCO)Cc3c[nH]c4ccccc34)cc2)[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate?
The InChIKey is HESPNLJLIKWXPM-SAYUTFKSSA-N. The full InChI is InChI=1S/C35H42N2O10/c1-22-33(45-24(3)40)34(46-25(4)41)32(21-43-23(2)39)47-35(22)44-20-29(42)14-13-26-9-11-27(12-10-26)18-37(15-16-38)19-28-17-36-31-8-6-5-7-30(28)31/h5-14,17,22,32-36,38H,15-16,18-21H2,1-4H3/b14-13+/t22-,32-,33-,34+,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 650.73 g/mol, XLogP of 3.55, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-2-oxobut-3-enoxy]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 157400755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).