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

C28H29N3O9 — CID 71770546

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

[(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 71770546) has the molecular formula C28H29N3O9 and a molecular weight of 551.55 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 71770546
• Molecular Formula: C28H29N3O9
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.19
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-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](Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C28H29N3O9/c1-13-19(37-26-20(32)22(39-27(29)35)23(36-4)28(2,3)40-26)10-9-15-12-18(25(34)38-21(13)15)31-24(33)17-11-14-7-5-6-8-16(14)30-17/h5-12,20,22-23,26,30,32H,1-4H3,(H2,29,35)(H,31,33)/t20-,22+,23-,26-/m1/s1
• InChIKey: AMSXLWIRWDTINI-PCEGQDSGSA-N
• XLogP: 3.19
• TPSA: 175.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 71770546) is [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-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-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-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](Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C.

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

The InChIKey is AMSXLWIRWDTINI-PCEGQDSGSA-N. The full InChI is InChI=1S/C28H29N3O9/c1-13-19(37-26-20(32)22(39-27(29)35)23(36-4)28(2,3)40-26)10-9-15-12-18(25(34)38-21(13)15)31-24(33)17-11-14-7-5-6-8-16(14)30-17/h5-12,20,22-23,26,30,32H,1-4H3,(H2,29,35)(H,31,33)/t20-,22+,23-,26-/m1/s1.

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

[(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 551.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 71770546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).