methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

C44H52N4O5 — CID 46883151

IUPACmethyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIInChI=1S/C44H52N4O5/c1-51-32-11-5-9-30-33(32)48-25-39(21-27-22-40-13-6-7-26(40)12-17-46-19-15-43(30,37(40)46)44(27,48)50)24-47-18-14-42-29-8-3-4-10-31(29)45-34(42)28(35(49)52-2)23-41(36(42)47)16-20-53-38(39)41/h3-5,8-11,26-27,36-38,45,50H,6-7,12-25H2,1-2H3/t26-,27+,36-,37-,38-,39-,40+,41-,42-,43+,44+/m0/s1
InChIKeyNYMWFPKWCFFOGM-LHZGGTCYSA-N
MW716.92 g/mol
LogP5.17
Rot. Bonds2

About methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate (PubChem CID 46883151) has the molecular formula C44H52N4O5 and a molecular weight of 716.92 g/mol. Its IUPAC name is methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
PubChem CID46883151
Molecular FormulaC44H52N4O5
Molecular Weight716.92 g/mol
Exact Mass716.39
IUPAC Namemethyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIInChI=1S/C44H52N4O5/c1-51-32-11-5-9-30-33(32)48-25-39(21-27-22-40-13-6-7-26(40)12-17-46-19-15-43(30,37(40)46)44(27,48)50)24-47-18-14-42-29-8-3-4-10-31(29)45-34(42)28(35(49)52-2)23-41(36(42)47)16-20-53-38(39)41/h3-5,8-11,26-27,36-38,45,50H,6-7,12-25H2,1-2H3/t26-,27+,36-,37-,38-,39-,40+,41-,42-,43+,44+/m0/s1
InChIKeyNYMWFPKWCFFOGM-LHZGGTCYSA-N
XLogP5.17
TPSA86.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?
The IUPAC name of methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate (CID 46883151) is methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate.
What is the SMILES notation for methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?
The canonical SMILES for methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23.
What is the InChIKey of methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?
The InChIKey is NYMWFPKWCFFOGM-LHZGGTCYSA-N. The full InChI is InChI=1S/C44H52N4O5/c1-51-32-11-5-9-30-33(32)48-25-39(21-27-22-40-13-6-7-26(40)12-17-46-19-15-43(30,37(40)46)44(27,48)50)24-47-18-14-42-29-8-3-4-10-31(29)45-34(42)28(35(49)52-2)23-41(36(42)47)16-20-53-38(39)41/h3-5,8-11,26-27,36-38,45,50H,6-7,12-25H2,1-2H3/t26-,27+,36-,37-,38-,39-,40+,41-,42-,43+,44+/m0/s1.
What are the key properties of methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate?
methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate has a molecular weight of 716.92 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'R,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate is sourced from PubChem (CID 46883151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).