[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate

C35H38N2O11 — CID 139494520

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
SMILESCOC1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C35H38N2O11/c1-17(2)9-10-19-16-20(11-13-23(19)38)31(41)37-25-26(39)21-12-14-24(18(3)28(21)46-33(25)43)45-34-27(40)29(30(44-6)35(4,5)48-34)47-32(42)22-8-7-15-36-22/h7-9,11-16,27,29-30,34,36,38-40H,10H2,1-6H3,(H,37,41)/t27-,29+,30?,34-/m1/s1
InChIKeyJWSWLWCBBGHJOU-NRFDJYFCSA-N
MW662.69 g/mol
LogP4.72
Rot. Bonds9

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate (PubChem CID 139494520) has the molecular formula C35H38N2O11 and a molecular weight of 662.69 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
PubChem CID139494520
Molecular FormulaC35H38N2O11
Molecular Weight662.69 g/mol
Exact Mass662.25
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
SMILESCOC1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C35H38N2O11/c1-17(2)9-10-19-16-20(11-13-23(19)38)31(41)37-25-26(39)21-12-14-24(18(3)28(21)46-33(25)43)45-34-27(40)29(30(44-6)35(4,5)48-34)47-32(42)22-8-7-15-36-22/h7-9,11-16,27,29-30,34,36,38-40H,10H2,1-6H3,(H,37,41)/t27-,29+,30?,34-/m1/s1
InChIKeyJWSWLWCBBGHJOU-NRFDJYFCSA-N
XLogP4.72
TPSA189.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate (CID 139494520) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate is COC1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is JWSWLWCBBGHJOU-NRFDJYFCSA-N. The full InChI is InChI=1S/C35H38N2O11/c1-17(2)9-10-19-16-20(11-13-23(19)38)31(41)37-25-26(39)21-12-14-24(18(3)28(21)46-33(25)43)45-34-27(40)29(30(44-6)35(4,5)48-34)47-32(42)22-8-7-15-36-22/h7-9,11-16,27,29-30,34,36,38-40H,10H2,1-6H3,(H,37,41)/t27-,29+,30?,34-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 662.69 g/mol, XLogP of 4.72, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 139494520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).