methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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 11969651

IUPACmethyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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@]67C8CCN9C/C(=C/C)[C@H](CC96)C(C(=O)OC)N7c6ccccc68)c(OC)cc5N(C)[C@H]3C2CC1C4C(=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+/m0/s1
InChIKeyHTZWAUOEBYTKSR-RWLMBCCHSA-N
MW690.89 g/mol
LogP4.99
Rot. Bonds4

About methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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 11969651) has the molecular formula C42H50N4O5 and a molecular weight of 690.89 g/mol. Its IUPAC name is methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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 CID11969651
Molecular FormulaC42H50N4O5
Molecular Weight690.89 g/mol
Exact Mass690.38
IUPAC Namemethyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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@]67C8CCN9C/C(=C/C)[C@H](CC96)C(C(=O)OC)N7c6ccccc68)c(OC)cc5N(C)[C@H]3C2CC1C4C(=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+/m0/s1
InChIKeyHTZWAUOEBYTKSR-RWLMBCCHSA-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,13E)-13-ethylidene-4-[(13E,14S,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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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 11969651) is methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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@]67C8CCN9C/C(=C/C)[C@H](CC96)C(C(=O)OC)N7c6ccccc68)c(OC)cc5N(C)[C@H]3C2CC1C4C(=O)OC.
What is the InChIKey of methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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-RWLMBCCHSA-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+/m0/s1.
What are the key properties of methyl (1R,9R,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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,13E)-13-ethylidene-4-[(13E,14S,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 11969651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).