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

C32H34N2O12 — CID 54729436

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C32H34N2O12/c1-14-7-10-18(33-14)29(39)45-26-24(37)31(46-32(3,4)27(26)42-6)43-20-12-9-17-23(36)22(30(40)44-25(17)15(20)2)34-28(38)16-8-11-19(35)21(13-16)41-5/h7-13,24,26-27,31,33,35-37H,1-6H3,(H,34,38)/t24-,26+,27-,31-/m1/s1
InChIKeyXIWDWPLKRGZPJE-PPOHMGSZSA-N
MW638.63 g/mol
LogP3.53
Rot. Bonds8

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

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54729436) has the molecular formula C32H34N2O12 and a molecular weight of 638.63 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
PubChem CID54729436
Molecular FormulaC32H34N2O12
Molecular Weight638.63 g/mol
Exact Mass638.21
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C32H34N2O12/c1-14-7-10-18(33-14)29(39)45-26-24(37)31(46-32(3,4)27(26)42-6)43-20-12-9-17-23(36)22(30(40)44-25(17)15(20)2)34-28(38)16-8-11-19(35)21(13-16)41-5/h7-13,24,26-27,31,33,35-37H,1-6H3,(H,34,38)/t24-,26+,27-,31-/m1/s1
InChIKeyXIWDWPLKRGZPJE-PPOHMGSZSA-N
XLogP3.53
TPSA199.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-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-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54729436) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is XIWDWPLKRGZPJE-PPOHMGSZSA-N. The full InChI is InChI=1S/C32H34N2O12/c1-14-7-10-18(33-14)29(39)45-26-24(37)31(46-32(3,4)27(26)42-6)43-20-12-9-17-23(36)22(30(40)44-25(17)15(20)2)34-28(38)16-8-11-19(35)21(13-16)41-5/h7-13,24,26-27,31,33,35-37H,1-6H3,(H,34,38)/t24-,26+,27-,31-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 638.63 g/mol, XLogP of 3.53, 8 rotatable bonds, 5 hydrogen bond donors, and 12 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-methoxybenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54729436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).