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

C34H36N2O11 — CID 54729451

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESC=CCc1cc(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/C34H36N2O11/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)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29-,33-/m1/s1
InChIKeyMMMULBZZNWSVGW-ZQZBKPNISA-N
MW648.67 g/mol
LogP4.25
Rot. Bonds9

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)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-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54729451) has the molecular formula C34H36N2O11 and a molecular weight of 648.67 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)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-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
PubChem CID54729451
Molecular FormulaC34H36N2O11
Molecular Weight648.67 g/mol
Exact Mass648.23
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESC=CCc1cc(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/C34H36N2O11/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)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29-,33-/m1/s1
InChIKeyMMMULBZZNWSVGW-ZQZBKPNISA-N
XLogP4.25
TPSA189.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 54.25
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-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)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-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54729451) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)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-prop-2-enylbenzoyl)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-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is C=CCc1cc(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-prop-2-enylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is MMMULBZZNWSVGW-ZQZBKPNISA-N. The full InChI is InChI=1S/C34H36N2O11/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)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29-,33-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylbenzoyl)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-prop-2-enylbenzoyl)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 648.67 g/mol, XLogP of 4.25, 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-prop-2-enylbenzoyl)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 54729451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).