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

C45H59N5O8 — CID 89011543

IUPACmethyl (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
SMILESCCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]31[C@H]45)C2
InChIInChI=1S/C45H59N5O8/c1-8-25-16-26-20-44(41(52)56-6,37-30(23-49(21-25)22-26)29-17-28(46)10-11-33(29)47-37)32-18-31-34(19-35(32)55-5)48(4)40-43(31)13-15-50-14-12-27(9-2)36(38(43)50)39(58-24(3)51)45(40,54)42(53)57-7/h10-11,16-19,26-27,32,35-36,38-40,47,54H,8-9,12-15,20-23,46H2,1-7H3/t26-,27?,32?,35?,36?,38+,39-,40-,43-,44+,45-/m1/s1
InChIKeySVMZEFJAMUNLFI-WUZCIWSBSA-N
MW797.99 g/mol
LogP4.06
Rot. Bonds7

About 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

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 (PubChem CID 89011543) has the molecular formula C45H59N5O8 and a molecular weight of 797.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89011543
Molecular FormulaC45H59N5O8
Molecular Weight797.99 g/mol
Exact Mass797.44
IUPAC Namemethyl (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
SMILESCCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]31[C@H]45)C2
InChIInChI=1S/C45H59N5O8/c1-8-25-16-26-20-44(41(52)56-6,37-30(23-49(21-25)22-26)29-17-28(46)10-11-33(29)47-37)32-18-31-34(19-35(32)55-5)48(4)40-43(31)13-15-50-14-12-27(9-2)36(38(43)50)39(58-24(3)51)45(40,54)42(53)57-7/h10-11,16-19,26-27,32,35-36,38-40,47,54H,8-9,12-15,20-23,46H2,1-7H3/t26-,27?,32?,35?,36?,38+,39-,40-,43-,44+,45-/m1/s1
InChIKeySVMZEFJAMUNLFI-WUZCIWSBSA-N
XLogP4.06
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.99
LogP ≤ 54.06
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 (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 with MolForge

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Related Compounds

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-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-diene-10-carboxylate
CID 70832420
methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-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-diene-10-carboxylate
CID 89011581
methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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-diene-10-carboxylate
CID 70832164
methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-iodo-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-5,10-dimethoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
CID 89011647
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
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-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-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 70832185
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,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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](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,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?
The InChIKey is SVMZEFJAMUNLFI-WUZCIWSBSA-N. The full InChI is InChI=1S/C45H59N5O8/c1-8-25-16-26-20-44(41(52)56-6,37-30(23-49(21-25)22-26)29-17-28(46)10-11-33(29)47-37)32-18-31-34(19-35(32)55-5)48(4)40-43(31)13-15-50-14-12-27(9-2)36(38(43)50)39(58-24(3)51)45(40,54)42(53)57-7/h10-11,16-19,26-27,32,35-36,38-40,47,54H,8-9,12-15,20-23,46H2,1-7H3/t26-,27?,32?,35?,36?,38+,39-,40-,43-,44+,45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 797.99 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89011543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).