methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C40H44N4O3 — CID 46850180

IUPACmethyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CCN3CCc4c(n(c5ccccc45)[C@@H](c4cc5c(cc4O)NC4=C(C(=O)OC)C[C@]6(CC)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
InChIInChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31-,35-,37+,38+,39+,40+/m1/s1
InChIKeyXHINMKYMJPJTSG-DOOJHXRUSA-N
MW628.82 g/mol
LogP6.74
Rot. Bonds4

About methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 46850180) has the molecular formula C40H44N4O3 and a molecular weight of 628.82 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID46850180
Molecular FormulaC40H44N4O3
Molecular Weight628.82 g/mol
Exact Mass628.34
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CCN3CCc4c(n(c5ccccc45)[C@@H](c4cc5c(cc4O)NC4=C(C(=O)OC)C[C@]6(CC)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
InChIInChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31-,35-,37+,38+,39+,40+/m1/s1
InChIKeyXHINMKYMJPJTSG-DOOJHXRUSA-N
XLogP6.74
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 46850180) is methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CC[C@]12C=CCN3CCc4c(n(c5ccccc45)[C@@H](c4cc5c(cc4O)NC4=C(C(=O)OC)C[C@]6(CC)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32.
What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The InChIKey is XHINMKYMJPJTSG-DOOJHXRUSA-N. The full InChI is InChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31-,35-,37+,38+,39+,40+/m1/s1.
What are the key properties of methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 628.82 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 46850180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).