methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate

C42H50N4O5 — CID 5459048

IUPACmethyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc([C@]67[C@@H]8CCN9C/C(=C/C)[C@H](C[C@H]96)C(C(=O)OC)N7c6ccccc68)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
InChIInChI=1S/C42H50N4O5/c1-7-23-21-44-16-14-41-29-19-30(34(49-4)20-32(29)43(3)38(41)33(44)17-26(23)36(41)39(47)50-5)42-28-13-15-45-22-24(8-2)27(18-35(42)45)37(40(48)51-6)46(42)31-12-10-9-11-25(28)31/h7-12,19-20,26-28,33,35-38H,13-18,21-22H2,1-6H3/b23-7-,24-8-/t26-,27+,28-,33+,35+,36?,37?,38+,41+,42-/m1/s1
InChIKeyHTZWAUOEBYTKSR-BUQVGMQWSA-N
MW690.89 g/mol
LogP4.99
Rot. Bonds4

About methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate

methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 5459048) has the molecular formula C42H50N4O5 and a molecular weight of 690.89 g/mol. Its IUPAC name is methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID5459048
Molecular FormulaC42H50N4O5
Molecular Weight690.89 g/mol
Exact Mass690.38
IUPAC Namemethyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc([C@]67[C@@H]8CCN9C/C(=C/C)[C@H](C[C@H]96)C(C(=O)OC)N7c6ccccc68)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
InChIInChI=1S/C42H50N4O5/c1-7-23-21-44-16-14-41-29-19-30(34(49-4)20-32(29)43(3)38(41)33(44)17-26(23)36(41)39(47)50-5)42-28-13-15-45-22-24(8-2)27(18-35(42)45)37(40(48)51-6)46(42)31-12-10-9-11-25(28)31/h7-12,19-20,26-28,33,35-38H,13-18,21-22H2,1-6H3/b23-7-,24-8-/t26-,27+,28-,33+,35+,36?,37?,38+,41+,42-/m1/s1
InChIKeyHTZWAUOEBYTKSR-BUQVGMQWSA-N
XLogP4.99
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate with MolForge

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Related Compounds

methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
CID 171356455
Goniomedine A
CID 134716662
dimethyl (1R,6S,12Z,13R,14S,17S,23R,24S,27E,28S,29R,40S)-12,27-di(ethylidene)-29-(hydroxymethyl)-18-methyl-16,22-dioxa-9,18,25,30-tetrazadodecacyclo[23.11.2.19,13.124,28.01,23.03,21.05,19.06,14.06,17.023,30.031,36.017,40]tetraconta-3,5(19),20,31,33,35-hexaene-14,29-dicarboxylate
CID 172446109
dimethyl (1R,6S,12Z,13R,14S,17S,23R,24S,27E,28S,29S,40S)-12,27-di(ethylidene)-18-methyl-16,22-dioxa-9,18,25,30-tetrazadodecacyclo[23.11.2.19,13.124,28.01,23.03,21.05,19.06,14.06,17.023,30.031,36.017,40]tetraconta-3,5(19),20,31,33,35-hexaene-14,29-dicarboxylate
CID 172446625
methyl (1R,9R,10S,12R,13E,18R)-13-ethylidene-4-[(8R,13E,14S,16S,17R,18S)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 102075552
dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,15.07,12.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
CID 162927098
goniomedine A N-oxide
CID 134716665
methyl (1R,9R,10S,12S,13Z,18R)-13-ethylidene-4-[(8R,13Z,14S,16S,17R,18S)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 163189579
methyl (1S,9S,13R,16S,22S,23S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-21-oxa-17,24,29-triaza-9-azoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate
CID 172013164
Plumocraline
CID 11969651
methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate
CID 138404377
Methyl 13-ethylidene-4-(13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 4444578

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate?
The IUPAC name of methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate (CID 5459048) is methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate is C/C=C1/CN2CC[C@@]34c5cc([C@]67[C@@H]8CCN9C/C(=C/C)[C@H](C[C@H]96)C(C(=O)OC)N7c6ccccc68)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC.
What is the InChIKey of methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate?
The InChIKey is HTZWAUOEBYTKSR-BUQVGMQWSA-N. The full InChI is InChI=1S/C42H50N4O5/c1-7-23-21-44-16-14-41-29-19-30(34(49-4)20-32(29)43(3)38(41)33(44)17-26(23)36(41)39(47)50-5)42-28-13-15-45-22-24(8-2)27(18-35(42)45)37(40(48)51-6)46(42)31-12-10-9-11-25(28)31/h7-12,19-20,26-28,33,35-38H,13-18,21-22H2,1-6H3/b23-7-,24-8-/t26-,27+,28-,33+,35+,36?,37?,38+,41+,42-/m1/s1.
What are the key properties of methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate?
methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 690.89 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 5459048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).