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

C34H38N2O11 — CID 54729438

IUPAC[(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29+,33+/m0/s1
InChIKeyKCDAVNIYYNEPGO-DBPUXHPHSA-N
MW650.68 g/mol
LogP4.47
Rot. Bonds9

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

[(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54729438) has the molecular formula C34H38N2O11 and a molecular weight of 650.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate
PubChem CID54729438
Molecular FormulaC34H38N2O11
Molecular Weight650.68 g/mol
Exact Mass650.25
IUPAC Name[(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29+,33+/m0/s1
InChIKeyKCDAVNIYYNEPGO-DBPUXHPHSA-N
XLogP4.47
TPSA189.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54729438) is [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate is CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is KCDAVNIYYNEPGO-DBPUXHPHSA-N. The full InChI is InChI=1S/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29+,33+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?
[(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 650.68 g/mol, XLogP of 4.47, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-hydroxy-2-[4-hydroxy-3-[(4-hydroxy-3-propylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54729438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).