methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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

C45H54N4O8 — CID 70960886

IUPACmethyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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
SMILESCCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1C(O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)=CCN5CC[C@]31[C@@H]45)C2
InChIInChI=1S/C45H54N4O8/c1-8-26-18-27-21-44(41(51)55-6,37-30(24-48(22-26)23-27)29-12-10-11-13-33(29)46-37)32-19-31-34(20-35(32)54-5)47(4)40-43(31)15-17-49-16-14-28(9-2)36(38(43)49)39(57-25(3)50)45(40,53)42(52)56-7/h10-14,18-20,27,36,38-40,46,53H,8-9,15-17,21-24H2,1-7H3/t27?,36?,38-,39-,40-,43-,44?,45?/m1/s1
InChIKeyIFUGRAXGJPCRMS-AQIVTWPGSA-N
MW778.95 g/mol
LogP4.75
Rot. Bonds7

About methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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

methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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 (PubChem CID 70960886) has the molecular formula C45H54N4O8 and a molecular weight of 778.95 g/mol. Its IUPAC name is methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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.

Molecular Properties

Compound Namemethyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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
PubChem CID70960886
Molecular FormulaC45H54N4O8
Molecular Weight778.95 g/mol
Exact Mass778.39
IUPAC Namemethyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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
SMILESCCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1C(O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)=CCN5CC[C@]31[C@@H]45)C2
InChIInChI=1S/C45H54N4O8/c1-8-26-18-27-21-44(41(51)55-6,37-30(24-48(22-26)23-27)29-12-10-11-13-33(29)46-37)32-19-31-34(20-35(32)54-5)47(4)40-43(31)15-17-49-16-14-28(9-2)36(38(43)49)39(57-25(3)50)45(40,53)42(52)56-7/h10-14,18-20,27,36,38-40,46,53H,8-9,15-17,21-24H2,1-7H3/t27?,36?,38-,39-,40-,43-,44?,45?/m1/s1
InChIKeyIFUGRAXGJPCRMS-AQIVTWPGSA-N
XLogP4.75
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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?
The IUPAC name of methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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 70960886) is methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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.
What is the SMILES notation for methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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?
The canonical SMILES for methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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 is CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1C(O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)=CCN5CC[C@]31[C@@H]45)C2.
What is the InChIKey of methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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?
The InChIKey is IFUGRAXGJPCRMS-AQIVTWPGSA-N. The full InChI is InChI=1S/C45H54N4O8/c1-8-26-18-27-21-44(41(51)55-6,37-30(24-48(22-26)23-27)29-12-10-11-13-33(29)46-37)32-19-31-34(20-35(32)54-5)47(4)40-43(31)15-17-49-16-14-28(9-2)36(38(43)49)39(57-25(3)50)45(40,53)42(52)56-7/h10-14,18-20,27,36,38-40,46,53H,8-9,15-17,21-24H2,1-7H3/t27?,36?,38-,39-,40-,43-,44?,45?/m1/s1.
What are the key properties of methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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?
methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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 has a molecular weight of 778.95 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-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 is sourced from PubChem (CID 70960886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).