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

C46H59IN4O8 — CID 89011647

IUPACmethyl (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
SMILESCCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(I)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1[C@]34CCN3CCC(CC)C([C@H]34)[C@@H](OC(C)=O)[C@]1(OC)C(=O)OC)C2
InChIInChI=1S/C46H59IN4O8/c1-9-26-17-27-21-45(42(53)56-6,38-31(24-50(22-26)23-27)30-18-29(47)11-12-34(30)48-38)33-19-32-35(20-36(33)55-5)49(4)41-44(32)14-16-51-15-13-28(10-2)37(39(44)51)40(59-25(3)52)46(41,58-8)43(54)57-7/h11-12,17-20,27-28,33,36-37,39-41,48H,9-10,13-16,21-24H2,1-8H3/t27-,28?,33?,36?,37?,39+,40-,41-,44-,45+,46-/m1/s1
InChIKeyRFHJUIGPWGMHAX-AKKHMMCFSA-N
MW922.90 g/mol
LogP5.73
Rot. Bonds8

About 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

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 (PubChem CID 89011647) has the molecular formula C46H59IN4O8 and a molecular weight of 922.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89011647
Molecular FormulaC46H59IN4O8
Molecular Weight922.90 g/mol
Exact Mass922.34
IUPAC Namemethyl (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
SMILESCCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(I)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1[C@]34CCN3CCC(CC)C([C@H]34)[C@@H](OC(C)=O)[C@]1(OC)C(=O)OC)C2
InChIInChI=1S/C46H59IN4O8/c1-9-26-17-27-21-45(42(53)56-6,38-31(24-50(22-26)23-27)30-18-29(47)11-12-34(30)48-38)33-19-32-35(20-36(33)55-5)49(4)41-44(32)14-16-51-15-13-28(10-2)37(39(44)51)40(59-25(3)52)46(41,58-8)43(54)57-7/h11-12,17-20,27-28,33,36-37,39-41,48H,9-10,13-16,21-24H2,1-8H3/t27-,28?,33?,36?,37?,39+,40-,41-,44-,45+,46-/m1/s1
InChIKeyRFHJUIGPWGMHAX-AKKHMMCFSA-N
XLogP5.73
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(I)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1[C@]34CCN3CCC(CC)C([C@H]34)[C@@H](OC(C)=O)[C@]1(OC)C(=O)OC)C2.
What is the InChIKey of 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?
The InChIKey is RFHJUIGPWGMHAX-AKKHMMCFSA-N. The full InChI is InChI=1S/C46H59IN4O8/c1-9-26-17-27-21-45(42(53)56-6,38-31(24-50(22-26)23-27)30-18-29(47)11-12-34(30)48-38)33-19-32-35(20-36(33)55-5)49(4)41-44(32)14-16-51-15-13-28(10-2)37(39(44)51)40(59-25(3)52)46(41,58-8)43(54)57-7/h11-12,17-20,27-28,33,36-37,39-41,48H,9-10,13-16,21-24H2,1-8H3/t27-,28?,33?,36?,37?,39+,40-,41-,44-,45+,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 922.90 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89011647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).