methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C42H53N5O7 — CID 131992910

IUPACmethyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESCCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3ccc4c(c3)[C@]35CCN6CC=C[C@](CC)(C63)[C@@H](O)[C@](O)(C(=O)NO)C5N4C)C2)C1
InChIInChI=1S/C42H53N5O7/c1-5-38(51)21-25-22-41(37(50)54-4,32-28(14-18-46(23-25)24-38)27-10-7-8-11-30(27)43-32)26-12-13-31-29(20-26)40-16-19-47-17-9-15-39(6-2,33(40)47)35(48)42(52,36(49)44-53)34(40)45(31)3/h7-13,15,20,25,33-35,43,48,51-53H,5-6,14,16-19,21-24H2,1-4H3,(H,44,49)/t25-,33?,34?,35-,38?,39-,40-,41+,42+/m1/s1
InChIKeyQLUQYJSOPTWDHR-NOEQSRRESA-N
MW739.91 g/mol
LogP2.74
Rot. Bonds5

About methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 131992910) has the molecular formula C42H53N5O7 and a molecular weight of 739.91 g/mol. Its IUPAC name is methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
PubChem CID131992910
Molecular FormulaC42H53N5O7
Molecular Weight739.91 g/mol
Exact Mass739.39
IUPAC Namemethyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESCCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3ccc4c(c3)[C@]35CCN6CC=C[C@](CC)(C63)[C@@H](O)[C@](O)(C(=O)NO)C5N4C)C2)C1
InChIInChI=1S/C42H53N5O7/c1-5-38(51)21-25-22-41(37(50)54-4,32-28(14-18-46(23-25)24-38)27-10-7-8-11-30(27)43-32)26-12-13-31-29(20-26)40-16-19-47-17-9-15-39(6-2,33(40)47)35(48)42(52,36(49)44-53)34(40)45(31)3/h7-13,15,20,25,33-35,43,48,51-53H,5-6,14,16-19,21-24H2,1-4H3,(H,44,49)/t25-,33?,34?,35-,38?,39-,40-,41+,42+/m1/s1
InChIKeyQLUQYJSOPTWDHR-NOEQSRRESA-N
XLogP2.74
TPSA161.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The IUPAC name of methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 131992910) is methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.
What is the SMILES notation for methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The canonical SMILES for methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3ccc4c(c3)[C@]35CCN6CC=C[C@](CC)(C63)[C@@H](O)[C@](O)(C(=O)NO)C5N4C)C2)C1.
What is the InChIKey of methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
The InChIKey is QLUQYJSOPTWDHR-NOEQSRRESA-N. The full InChI is InChI=1S/C42H53N5O7/c1-5-38(51)21-25-22-41(37(50)54-4,32-28(14-18-46(23-25)24-38)27-10-7-8-11-30(27)43-32)26-12-13-31-29(20-26)40-16-19-47-17-9-15-39(6-2,33(40)47)35(48)42(52,36(49)44-53)34(40)45(31)3/h7-13,15,20,25,33-35,43,48,51-53H,5-6,14,16-19,21-24H2,1-4H3,(H,44,49)/t25-,33?,34?,35-,38?,39-,40-,41+,42+/m1/s1.
What are the key properties of methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?
methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 739.91 g/mol, XLogP of 2.74, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,15S)-17-ethyl-13-[(1R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-(hydroxycarbamoyl)-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 131992910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).