methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate

C42H52F2N6O6 — CID 118892357

IUPACmethyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32
InChIInChI=1S/C42H52F2N6O6/c1-6-39-12-9-14-50-15-13-40(33(39)50)27-17-28(31(55-4)18-30(27)48(3)34(40)42(54,35(39)51)36(52)47-45)41(37(53)56-5)19-23-16-24(38(2,43)44)21-49(20-23)22-26-25-10-7-8-11-29(25)46-32(26)41/h7-12,17-18,23-24,33-35,46,51,54H,6,13-16,19-22,45H2,1-5H3,(H,47,52)/t23-,24+,33-,34+,35+,39+,40+,41-,42-/m0/s1
InChIKeyJDCADEXYKQHBDA-NJZYMASKSA-N
MW774.91 g/mol
LogP3.32
Rot. Bonds6

About methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate

methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate (PubChem CID 118892357) has the molecular formula C42H52F2N6O6 and a molecular weight of 774.91 g/mol. Its IUPAC name is methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate
PubChem CID118892357
Molecular FormulaC42H52F2N6O6
Molecular Weight774.91 g/mol
Exact Mass774.39
IUPAC Namemethyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32
InChIInChI=1S/C42H52F2N6O6/c1-6-39-12-9-14-50-15-13-40(33(39)50)27-17-28(31(55-4)18-30(27)48(3)34(40)42(54,35(39)51)36(52)47-45)41(37(53)56-5)19-23-16-24(38(2,43)44)21-49(20-23)22-26-25-10-7-8-11-29(25)46-32(26)41/h7-12,17-18,23-24,33-35,46,51,54H,6,13-16,19-22,45H2,1-5H3,(H,47,52)/t23-,24+,33-,34+,35+,39+,40+,41-,42-/m0/s1
InChIKeyJDCADEXYKQHBDA-NJZYMASKSA-N
XLogP3.32
TPSA156.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.91
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate with MolForge

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Related Compounds

methyl (1R,10S,11R,19R)-11-acetyloxy-4-[(12S,14R,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 176613383
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 10629256
(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1S,9R,10S,11R,12S,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 176519866
methyl (13S,17S)-17-ethyl-13-[(11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-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 91615621
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 59729348
methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid
CID 90698994
methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 122644717
methyl (10S,11R,12R)-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 134185362
methyl (1S,9S,10R,11S,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 10485325
methyl (12S,14R)-16-ethyl-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[(phosphanylamino)carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate
CID 139393964
methyl (13S,15S,17S)-13-[(1R,10S,11R,12R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 153494104
methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(prop-2-enylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-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 90668735

Frequently Asked Questions

What is the IUPAC name of methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate?
The IUPAC name of methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate (CID 118892357) is methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate.
What is the SMILES notation for methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate?
The canonical SMILES for methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NN)[C@@H]1O)[C@@H]32.
What is the InChIKey of methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate?
The InChIKey is JDCADEXYKQHBDA-NJZYMASKSA-N. The full InChI is InChI=1S/C42H52F2N6O6/c1-6-39-12-9-14-50-15-13-40(33(39)50)27-17-28(31(55-4)18-30(27)48(3)34(40)42(54,35(39)51)36(52)47-45)41(37(53)56-5)19-23-16-24(38(2,43)44)21-49(20-23)22-26-25-10-7-8-11-29(25)46-32(26)41/h7-12,17-18,23-24,33-35,46,51,54H,6,13-16,19-22,45H2,1-5H3,(H,47,52)/t23-,24+,33-,34+,35+,39+,40+,41-,42-/m0/s1.
What are the key properties of methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate?
methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate has a molecular weight of 774.91 g/mol, XLogP of 3.32, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12S,14S,16R)-16-(1,1-difluoroethyl)-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-12-carboxylate is sourced from PubChem (CID 118892357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).