methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate

C23H30N2O5 — CID 162978638

IUPACmethyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3N(C)CC[C@@]34c3cccc(O)c3N(C(C)=O)[C@H]4[C@@H]2CO[C@H]1C
InChIInChI=1S/C23H30N2O5/c1-12-19(22(28)29-4)14-10-18-23(8-9-24(18)3)16-6-5-7-17(27)20(16)25(13(2)26)21(23)15(14)11-30-12/h5-7,12,14-15,18-19,21,27H,8-11H2,1-4H3/t12-,14-,15+,18+,19-,21-,23+/m0/s1
InChIKeyZQPCCJJZXCRROO-ITIYOVASSA-N
MW414.50 g/mol
LogP1.91
Rot. Bonds1

About methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate

methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate (PubChem CID 162978638) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
PubChem CID162978638
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namemethyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3N(C)CC[C@@]34c3cccc(O)c3N(C(C)=O)[C@H]4[C@@H]2CO[C@H]1C
InChIInChI=1S/C23H30N2O5/c1-12-19(22(28)29-4)14-10-18-23(8-9-24(18)3)16-6-5-7-17(27)20(16)25(13(2)26)21(23)15(14)11-30-12/h5-7,12,14-15,18-19,21,27H,8-11H2,1-4H3/t12-,14-,15+,18+,19-,21-,23+/m0/s1
InChIKeyZQPCCJJZXCRROO-ITIYOVASSA-N
XLogP1.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate?
The IUPAC name of methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate (CID 162978638) is methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate.
What is the SMILES notation for methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate?
The canonical SMILES for methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H]3N(C)CC[C@@]34c3cccc(O)c3N(C(C)=O)[C@H]4[C@@H]2CO[C@H]1C.
What is the InChIKey of methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate?
The InChIKey is ZQPCCJJZXCRROO-ITIYOVASSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-12-19(22(28)29-4)14-10-18-23(8-9-24(18)3)16-6-5-7-17(27)20(16)25(13(2)26)21(23)15(14)11-30-12/h5-7,12,14-15,18-19,21,27H,8-11H2,1-4H3/t12-,14-,15+,18+,19-,21-,23+/m0/s1.
What are the key properties of methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate?
methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,7S,8R,9S,12R,13S)-14-acetyl-16-hydroxy-4,9-dimethyl-10-oxa-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15(20),16,18-triene-8-carboxylate is sourced from PubChem (CID 162978638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).