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

C33H33ClN2O12 — CID 54695811

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

[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54695811) has the molecular formula C33H33ClN2O12 and a molecular weight of 685.08 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 54695811
• Molecular Formula: C33H33ClN2O12
• Molecular Weight: 685.08 g/mol
• Exact Mass: 684.17
• IUPAC Name: [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: COc1cc(/C=C/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(Cl)c3oc2=O)ccc1O
• InChI: InChI=1S/C33H33ClN2O12/c1-15-6-10-18(35-15)30(41)47-28-26(40)32(48-33(2,3)29(28)44-5)45-20-12-9-17-25(39)24(31(42)46-27(17)23(20)34)36-22(38)13-8-16-7-11-19(37)21(14-16)43-4/h6-14,26,28-29,32,35,37,39-40H,1-5H3,(H,36,38)/b13-8+/t26-,28+,29-,32-/m1/s1
• InChIKey: NTHCLQNRAKGDET-NQRCANERSA-N
• XLogP: 4.27
• TPSA: 199.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.08
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54695811) is [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is COc1cc(/C=C/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(Cl)c3oc2=O)ccc1O.

What is the InChIKey of [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is NTHCLQNRAKGDET-NQRCANERSA-N. The full InChI is InChI=1S/C33H33ClN2O12/c1-15-6-10-18(35-15)30(41)47-28-26(40)32(48-33(2,3)29(28)44-5)45-20-12-9-17-25(39)24(31(42)46-27(17)23(20)34)36-22(38)13-8-16-7-11-19(37)21(14-16)43-4/h6-14,26,28-29,32,35,37,39-40H,1-5H3,(H,36,38)/b13-8+/t26-,28+,29-,32-/m1/s1.

What are the key properties of [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 685.08 g/mol, XLogP of 4.27, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54695811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).