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

C33H33N3O10 — CID 71770788

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C33H33N3O10/c1-15-10-12-20(34-15)30(40)45-27-25(38)32(46-33(3,4)28(27)42-5)43-22-13-11-18-24(37)23(31(41)44-26(18)16(22)2)36-29(39)21-14-17-8-6-7-9-19(17)35-21/h6-14,25,27-28,32,34-35,37-38H,1-5H3,(H,36,39)/t25-,27+,28-,32-/m1/s1
InChIKeyMBYSPTWRCBIFPM-WLVDOGIASA-N
MW631.64 g/mol
LogP4.29
Rot. Bonds7

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 71770788) has the molecular formula C33H33N3O10 and a molecular weight of 631.64 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
PubChem CID71770788
Molecular FormulaC33H33N3O10
Molecular Weight631.64 g/mol
Exact Mass631.22
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C33H33N3O10/c1-15-10-12-20(34-15)30(40)45-27-25(38)32(46-33(3,4)28(27)42-5)43-22-13-11-18-24(37)23(31(41)44-26(18)16(22)2)36-29(39)21-14-17-8-6-7-9-19(17)35-21/h6-14,25,27-28,32,34-35,37-38H,1-5H3,(H,36,39)/t25-,27+,28-,32-/m1/s1
InChIKeyMBYSPTWRCBIFPM-WLVDOGIASA-N
XLogP4.29
TPSA185.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.64
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 71770788) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is MBYSPTWRCBIFPM-WLVDOGIASA-N. The full InChI is InChI=1S/C33H33N3O10/c1-15-10-12-20(34-15)30(40)45-27-25(38)32(46-33(3,4)28(27)42-5)43-22-13-11-18-24(37)23(31(41)44-26(18)16(22)2)36-29(39)21-14-17-8-6-7-9-19(17)35-21/h6-14,25,27-28,32,34-35,37-38H,1-5H3,(H,36,39)/t25-,27+,28-,32-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-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 631.64 g/mol, XLogP of 4.29, 7 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-3-(1H-indole-2-carbonylamino)-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 71770788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).