methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate

C45H57N5O8 — CID 89357077

IUPACmethyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
SMILESCCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1C34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2
InChIInChI=1S/C45H57N5O8/c1-8-26-17-27-21-44(40(52)56-6,36-30(24-49(22-26)23-27)29-18-28(46)11-12-33(29)47-36)32-19-31-34(20-35(32)55-5)48(4)38-43(31)14-16-50-15-10-13-42(9-2,37(43)50)39(58-25(3)51)45(38,54)41(53)57-7/h10-13,17-20,27,32,35,37-39,47,54H,8-9,14-16,21-24,46H2,1-7H3/t27-,32?,35?,37+,38-,39-,42-,43?,44+,45+/m1/s1
InChIKeyODHMSTAXDQHOIF-HWADSARPSA-N
MW795.98 g/mol
LogP3.98
Rot. Bonds7

About methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate

methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate (PubChem CID 89357077) has the molecular formula C45H57N5O8 and a molecular weight of 795.98 g/mol. Its IUPAC name is methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
PubChem CID89357077
Molecular FormulaC45H57N5O8
Molecular Weight795.98 g/mol
Exact Mass795.42
IUPAC Namemethyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
SMILESCCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1C34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2
InChIInChI=1S/C45H57N5O8/c1-8-26-17-27-21-44(40(52)56-6,36-30(24-49(22-26)23-27)29-18-28(46)11-12-33(29)47-36)32-19-31-34(20-35(32)55-5)48(4)38-43(31)14-16-50-15-10-13-42(9-2,37(43)50)39(58-25(3)51)45(38,54)41(53)57-7/h10-13,17-20,27,32,35,37-39,47,54H,8-9,14-16,21-24,46H2,1-7H3/t27-,32?,35?,37+,38-,39-,42-,43?,44+,45+/m1/s1
InChIKeyODHMSTAXDQHOIF-HWADSARPSA-N
XLogP3.98
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.98
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate with MolForge

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Related Compounds

6-O-(2,2-dichloroethyl) 12-O-methyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-trien-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate
CID 89338966
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14S)-16-ethyl-6-(4-hydroxybutylsulfanyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 70666925
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14S)-16-ethyl-6-[(2-fluorophenyl)methylsulfanyl]-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 88880995
methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-13-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
CID 89011543
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate
CID 71120547
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 71175242
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(hydroxymethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 71175220
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-anilino-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 89342571
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 71174928
CID 71192201
CID 71192201
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-thiophen-3-yl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 71175137
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-(tert-butyldisulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
CID 89342529

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?
The IUPAC name of methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate (CID 89357077) is methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate.
What is the SMILES notation for methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?
The canonical SMILES for methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1C34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2.
What is the InChIKey of methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?
The InChIKey is ODHMSTAXDQHOIF-HWADSARPSA-N. The full InChI is InChI=1S/C45H57N5O8/c1-8-26-17-27-21-44(40(52)56-6,36-30(24-49(22-26)23-27)29-18-28(46)11-12-33(29)47-36)32-19-31-34(20-35(32)55-5)48(4)38-43(31)14-16-50-15-10-13-42(9-2,37(43)50)39(58-25(3)51)45(38,54)41(53)57-7/h10-13,17-20,27,32,35,37-39,47,54H,8-9,14-16,21-24,46H2,1-7H3/t27-,32?,35?,37+,38-,39-,42-,43?,44+,45+/m1/s1.
What are the key properties of methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?
methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate has a molecular weight of 795.98 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S)-6-amino-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate is sourced from PubChem (CID 89357077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).