methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C45H55FN4O7 — CID 89309311

IUPACmethyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C)(c3cc4c(cc3C)N(C=O)C3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIInChI=1S/C45H55FN4O7/c1-7-42(54)22-28-21-41(5,36-30(12-16-48(23-28)24-42)31-19-29(46)10-11-34(31)47-36)32-20-33-35(18-26(32)3)50(25-51)38-44(33)14-17-49-15-9-13-43(8-2,37(44)49)39(57-27(4)52)45(38,55)40(53)56-6/h9-11,13,18-20,25,28,37-39,47,54-55H,7-8,12,14-17,21-24H2,1-6H3/t28-,37+,38?,39-,41-,42+,43-,44-,45?/m1/s1
InChIKeyYATGQYFJMYOBMW-LVDNOMSVSA-N
MW782.95 g/mol
LogP4.80
Rot. Bonds6

About methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 89309311) has the molecular formula C45H55FN4O7 and a molecular weight of 782.95 g/mol. Its IUPAC name is methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID89309311
Molecular FormulaC45H55FN4O7
Molecular Weight782.95 g/mol
Exact Mass782.41
IUPAC Namemethyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C)(c3cc4c(cc3C)N(C=O)C3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIInChI=1S/C45H55FN4O7/c1-7-42(54)22-28-21-41(5,36-30(12-16-48(23-28)24-42)31-19-29(46)10-11-34(31)47-36)32-20-33-35(18-26(32)3)50(25-51)38-44(33)14-17-49-15-9-13-43(8-2,37(44)49)39(57-27(4)52)45(38,55)40(53)56-6/h9-11,13,18-20,25,28,37-39,47,54-55H,7-8,12,14-17,21-24H2,1-6H3/t28-,37+,38?,39-,41-,42+,43-,44-,45?/m1/s1
InChIKeyYATGQYFJMYOBMW-LVDNOMSVSA-N
XLogP4.80
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.95
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 89309311) is methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C)(c3cc4c(cc3C)N(C=O)C3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.
What is the InChIKey of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The InChIKey is YATGQYFJMYOBMW-LVDNOMSVSA-N. The full InChI is InChI=1S/C45H55FN4O7/c1-7-42(54)22-28-21-41(5,36-30(12-16-48(23-28)24-42)31-19-29(46)10-11-34(31)47-36)32-20-33-35(18-26(32)3)50(25-51)38-44(33)14-17-49-15-9-13-43(8-2,37(44)49)39(57-27(4)52)45(38,55)40(53)56-6/h9-11,13,18-20,25,28,37-39,47,54-55H,7-8,12,14-17,21-24H2,1-6H3/t28-,37+,38?,39-,41-,42+,43-,44-,45?/m1/s1.
What are the key properties of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 782.95 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-7-fluoro-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 89309311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).