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

C43H50N4O5 — CID 91932278

IUPACmethyl (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
SMILESCOC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@H]47)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23
InChIInChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25-26,31,34,36-38H,10-24H2,1-2H3/t25-,26?,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1
InChIKeyYJLLYBQUTGEOOV-PJDAUXCXSA-N
MW702.90 g/mol
LogP4.87
Rot. Bonds2

About 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

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 (PubChem CID 91932278) has the molecular formula C43H50N4O5 and a molecular weight of 702.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91932278
Molecular FormulaC43H50N4O5
Molecular Weight702.90 g/mol
Exact Mass702.38
IUPAC Namemethyl (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
SMILESCOC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@H]47)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23
InChIInChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25-26,31,34,36-38H,10-24H2,1-2H3/t25-,26?,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1
InChIKeyYJLLYBQUTGEOOV-PJDAUXCXSA-N
XLogP4.87
TPSA76.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.90
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

Biscarpamontamine B
CID 46883150
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'-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 46883153
Methyl (2S,2aS,3'aR,4'aR,5aR,12bR,12'bR,12'cR,15aR,15'aS,17'aS)-2',3',4,4'a,5,6,8,12'c,13,13',14,14',17',17'a-tetradecahydro-12'c-hydroxy-9'-methoxyspiro(1H,15aH-furo(2',3':7,8)indolizino(8,1-cd)carbazole-2(2aH),6'(7'H)-(4H,5H,15aH,16H)furo(2',3':7,8)indolizino(8,1-cd)pyrido(1,2,3-lm)carbazole)-7-carboxylate
CID 73534
Vobtusin
CID 301819
Methyl (7aR,10aR,10bR,16bR,21aS,24aR,24bS,26S,26aR,27aR,30aR)-5,7,8,9,17,18,21,21a,23,24,25,26,29,30-tetradecahydro-13-methoxy-27aH-10b,26-methano-10aH,11H,20H,24bH,28aH-furo(2',3':7,8)indolizino(8,1-cd)furo(2'',3'':4',4'a)indolo(2'',3'':7',8')pyrrolo(1'',2'',3'':1',8')quino(3',2':5,6)(1,3)oxazino(3,2-l)carbazole-6-carboxylate
CID 441539
methyl (1R,1'R,7'R,11'S,12R,13'S,16S,17S,22R,24'R,25'S)-24'-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'-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 46883152
Deoxyvobtusine
CID 56673596
methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-24'-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 21598364
Deoxyvobstusine Lactone
CID 56673597
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
Globospiramine
CID 53329268
Amatain
CID 182033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]7(c8cccc(OC)c8N(C2)[C@@H]47)[C@@H]56)CN2CC[C@]4(C1=Nc1ccccc14)[C@@H]23.
What is the InChIKey of 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?
The InChIKey is YJLLYBQUTGEOOV-PJDAUXCXSA-N. The full InChI is InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25-26,31,34,36-38H,10-24H2,1-2H3/t25-,26?,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 702.90 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91932278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).