methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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

C84H93N8O12+ — CID 163154310

About methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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 163154310) has the molecular formula C84H93N8O12+ and a molecular weight of 1406.71 g/mol. Its IUPAC name is methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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 Name: methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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: 163154310
• Molecular Formula: C84H93N8O12+
• Molecular Weight: 1406.71 g/mol
• Exact Mass: 1405.69
• IUPAC Name: methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23C(C2C[C@]45C(=C(C(=O)OC)C[C@]67CCO[C@H]6[C@@]6(C[C@@H]8C[C@]9%10CCO[C@H]9CCN9CC[C@@]%11(c%12cccc(O)c%12N(C6)[C@@]8%11O)[C@@H]9%10)C[NH+]2[C@@H]74)Nc2ccccc25)=CN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(O)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
• InChI: InChI=1S/C84H92N8O12/c1-99-65(95)47-37-77-23-31-104-72(77)74(34-46-36-76-22-30-102-60(76)18-26-88-28-20-81(69(76)88)52-12-8-16-58(94)62(52)92(44-74)84(46,81)98)42-90-56(39-79(67(77)90)49-9-3-5-13-54(49)85-63(47)79)53-40-89-41-73(71-78(24-32-103-71)38-48(66(96)100-2)64-82(53,70(78)89)50-10-4-6-14-55(50)86-64)33-45-35-75-21-29-101-59(75)17-25-87-27-19-80(68(75)87)51-11-7-15-57(93)61(51)91(43-73)83(45,80)97/h3-16,40,45-46,56,59-60,67-72,85-86,93-94,97-98H,17-39,41-44H2,1-2H3/p+1/t45-,46-,56?,59+,60+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1
• InChIKey: ONBVWHMAROROBW-DVWXGHHBSA-O
• XLogP: 6.18
• TPSA: 215.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1406.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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 163154310) is methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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@@]23C(C2C[C@]45C(=C(C(=O)OC)C[C@]67CCO[C@H]6[C@@]6(C[C@@H]8C[C@]9%10CCO[C@H]9CCN9CC[C@@]%11(c%12cccc(O)c%12N(C6)[C@@]8%11O)[C@@H]9%10)C[NH+]2[C@@H]74)Nc2ccccc25)=CN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(O)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'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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 ONBVWHMAROROBW-DVWXGHHBSA-O. The full InChI is InChI=1S/C84H92N8O12/c1-99-65(95)47-37-77-23-31-104-72(77)74(34-46-36-76-22-30-102-60(76)18-26-88-28-20-81(69(76)88)52-12-8-16-58(94)62(52)92(44-74)84(46,81)98)42-90-56(39-79(67(77)90)49-9-3-5-13-54(49)85-63(47)79)53-40-89-41-73(71-78(24-32-103-71)38-48(66(96)100-2)64-82(53,70(78)89)50-10-4-6-14-55(50)86-64)33-45-35-75-21-29-101-59(75)17-25-87-27-19-80(68(75)87)51-11-7-15-57(93)61(51)91(43-73)83(45,80)97/h3-16,40,45-46,56,59-60,67-72,85-86,93-94,97-98H,17-39,41-44H2,1-2H3/p+1/t45-,46-,56?,59+,60+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1.

What are the key properties of methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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 1406.71 g/mol, XLogP of 6.18, 3 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-21-[(1R,1'R,7'S,11'R,12R,13'R,16S,17R,22R,24'R,25'S)-19',24'-dihydroxy-10-methoxycarbonylspiro[15-oxa-8-aza-19-azoniahexacyclo[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]-20-yl]-19',24'-dihydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9,20-pentaene-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 163154310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).