methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate

C42H50N4O5 — CID 162660478

IUPACmethyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate
SMILESCC[C@@]12C[C@H]3C[C@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H](O)[C@H]1O)[C@@H]25)[C@H]34
InChIInChI=1S/C42H50N4O5/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30(47)33(39)48)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(49)50-2)20-40(36(41)45)14-17-51-37(38)40/h4-11,24,30,32-33,35-37,43,47-48H,3,12-23H2,1-2H3/t24-,30+,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyGUQROTCGSHXEIJ-NOQUUOOISA-N
MW690.89 g/mol
LogP3.79
Rot. Bonds2

About methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate

methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate (PubChem CID 162660478) has the molecular formula C42H50N4O5 and a molecular weight of 690.89 g/mol. Its IUPAC name is methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate
PubChem CID162660478
Molecular FormulaC42H50N4O5
Molecular Weight690.89 g/mol
Exact Mass690.38
IUPAC Namemethyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate
SMILESCC[C@@]12C[C@H]3C[C@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H](O)[C@H]1O)[C@@H]25)[C@H]34
InChIInChI=1S/C42H50N4O5/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30(47)33(39)48)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(49)50-2)20-40(36(41)45)14-17-51-37(38)40/h4-11,24,30,32-33,35-37,43,47-48H,3,12-23H2,1-2H3/t24-,30+,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyGUQROTCGSHXEIJ-NOQUUOOISA-N
XLogP3.79
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.89
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate?
The IUPAC name of methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate (CID 162660478) is methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate.
What is the SMILES notation for methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate?
The canonical SMILES for methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate is CC[C@@]12C[C@H]3C[C@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)Nc4ccccc47)CN4c5ccccc5[C@@]5(CCN(C[C@H](O)[C@H]1O)[C@@H]25)[C@H]34.
What is the InChIKey of methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate?
The InChIKey is GUQROTCGSHXEIJ-NOQUUOOISA-N. The full InChI is InChI=1S/C42H50N4O5/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30(47)33(39)48)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(49)50-2)20-40(36(41)45)14-17-51-37(38)40/h4-11,24,30,32-33,35-37,43,47-48H,3,12-23H2,1-2H3/t24-,30+,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1.
What are the key properties of methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate?
methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate has a molecular weight of 690.89 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'S,12R,12'R,14'S,15'S,16S,16'S,17S,21'S,22R,22'R)-14'-ethyl-15',16'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-triene]-10-carboxylate is sourced from PubChem (CID 162660478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).