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

C43H48N4O7 — CID 53327821

IUPACmethyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)C58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIInChI=1S/C43H48N4O7/c1-51-28-9-5-7-26-31(28)47-22-41(19-23-18-40-21-30(48)54-29(40)10-14-45-15-11-43(26,33(23)47)35(40)45)37-39(13-17-53-37)20-24(34(49)52-2)32-42(12-16-46(36(39)42)38(41)50)25-6-3-4-8-27(25)44-32/h3-9,23,29,33,35-38,44,50H,10-22H2,1-2H3/t23-,29-,33?,35-,36-,37+,38+,39-,40-,41-,42-,43-/m0/s1
InChIKeyYPRWDJLQPBDJAW-PCHKBQBCSA-N
MW732.88 g/mol
LogP3.69
Rot. Bonds2

About methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 53327821) has the molecular formula C43H48N4O7 and a molecular weight of 732.88 g/mol. Its IUPAC name is methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 CID53327821
Molecular FormulaC43H48N4O7
Molecular Weight732.88 g/mol
Exact Mass732.35
IUPAC Namemethyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)C58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIInChI=1S/C43H48N4O7/c1-51-28-9-5-7-26-31(28)47-22-41(19-23-18-40-21-30(48)54-29(40)10-14-45-15-11-43(26,33(23)47)35(40)45)37-39(13-17-53-37)20-24(34(49)52-2)32-42(12-16-46(36(39)42)38(41)50)25-6-3-4-8-27(25)44-32/h3-9,23,29,33,35-38,44,50H,10-22H2,1-2H3/t23-,29-,33?,35-,36-,37+,38+,39-,40-,41-,42-,43-/m0/s1
InChIKeyYPRWDJLQPBDJAW-PCHKBQBCSA-N
XLogP3.69
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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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Related Compounds

methyl (1R,1'R,5'S,11'R,12R,16R,17S,18R)-18-hydroxy-13'-(2-methoxyphenyl)-3'-oxospiro[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-oxa-8,13-diazapentacyclo[9.7.1.01,5.08,19.012,17]nonadecane]-10-carboxylate
CID 71592006
methyl (11'R,12R,17S,24'S,25'R)-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'-8-oxa-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 162998126
methyl (1R,1'R,7'S,11'R,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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'-8-oxa-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 44632024
methyl 24'-hydroxy-19'-methoxy-18-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 162855662
methyl (1R,1'R,7'S,11'R,12R,13'R,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-4'-oxidospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
CID 177422042
methyl (1R,1'S,7'S,11'R,12R,13'R,16S,17S,22R,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,8-tetraene-17,15'-8-oxa-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 91932278
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 162847858

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 53327821) is methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)C58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23.
What is the InChIKey of methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 YPRWDJLQPBDJAW-PCHKBQBCSA-N. The full InChI is InChI=1S/C43H48N4O7/c1-51-28-9-5-7-26-31(28)47-22-41(19-23-18-40-21-30(48)54-29(40)10-14-45-15-11-43(26,33(23)47)35(40)45)37-39(13-17-53-37)20-24(34(49)52-2)32-42(12-16-46(36(39)42)38(41)50)25-6-3-4-8-27(25)44-32/h3-9,23,29,33,35-38,44,50H,10-22H2,1-2H3/t23-,29-,33?,35-,36-,37+,38+,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 732.88 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'S,7'S,11'R,12R,13'S,16R,17S,18R,22R,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-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 53327821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).