methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

C22H26N2O5 — CID 139595637

IUPACmethyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@]2(C(C)=O)CCCN3CCc4c(n1c1cc(OC)ccc41)[C@@H]32
InChIInChI=1S/C22H26N2O5/c1-13(25)21-8-4-9-23-10-7-16-15-6-5-14(28-2)11-17(15)24(18(16)19(21)23)22(27,12-21)20(26)29-3/h5-6,11,19,27H,4,7-10,12H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyJSPRBHQBWMFUOZ-HJNYFJLDSA-N
MW398.46 g/mol
LogP2.14
Rot. Bonds3

About methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate (PubChem CID 139595637) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound Namemethyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
PubChem CID139595637
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@]2(C(C)=O)CCCN3CCc4c(n1c1cc(OC)ccc41)[C@@H]32
InChIInChI=1S/C22H26N2O5/c1-13(25)21-8-4-9-23-10-7-16-15-6-5-14(28-2)11-17(15)24(18(16)19(21)23)22(27,12-21)20(26)29-3/h5-6,11,19,27H,4,7-10,12H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyJSPRBHQBWMFUOZ-HJNYFJLDSA-N
XLogP2.14
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The IUPAC name of methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate (CID 139595637) is methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The canonical SMILES for methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate is COC(=O)[C@@]1(O)C[C@]2(C(C)=O)CCCN3CCc4c(n1c1cc(OC)ccc41)[C@@H]32.
What is the InChIKey of methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The InChIKey is JSPRBHQBWMFUOZ-HJNYFJLDSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13(25)21-8-4-9-23-10-7-16-15-6-5-14(28-2)11-17(15)24(18(16)19(21)23)22(27,12-21)20(26)29-3/h5-6,11,19,27H,4,7-10,12H2,1-3H3/t19-,21+,22+/m1/s1.
What are the key properties of methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 139595637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).