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

C25H29N3O10 — CID 71770671

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

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 71770671) has the molecular formula C25H29N3O10 and a molecular weight of 531.52 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 71770671
• Molecular Formula: C25H29N3O10
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.19
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(C)[nH]4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C25H29N3O10/c1-10-6-8-13(27-10)21(31)28-15-16(29)12-7-9-14(11(2)18(12)36-22(15)32)35-23-17(30)19(37-24(26)33)20(34-5)25(3,4)38-23/h6-9,17,19-20,23,27,29-30H,1-5H3,(H2,26,33)(H,28,31)/t17-,19+,20-,23-/m1/s1
• InChIKey: WDONKPKXGIVTJT-RKCFAAOBSA-N
• XLogP: 2.05
• TPSA: 195.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 71770671) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

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

The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(C)[nH]4)c(=O)oc3c2C)OC1(C)C.

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

The InChIKey is WDONKPKXGIVTJT-RKCFAAOBSA-N. The full InChI is InChI=1S/C25H29N3O10/c1-10-6-8-13(27-10)21(31)28-15-16(29)12-7-9-14(11(2)18(12)36-22(15)32)35-23-17(30)19(37-24(26)33)20(34-5)25(3,4)38-23/h6-9,17,19-20,23,27,29-30H,1-5H3,(H2,26,33)(H,28,31)/t17-,19+,20-,23-/m1/s1.

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

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 531.52 g/mol, XLogP of 2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 71770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).