methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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

C47H59N5O6 — CID 162649123

IUPACmethyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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
SMILESCCN(CC)Cc1ccc2c(c1O)N1C[C@]3(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]2([C@@H]56)[C@]41O)CN1CC[C@]24C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]35)[C@H]12)Nc1ccccc14
InChIInChI=1S/C47H59N5O6/c1-4-49(5-2)25-28-10-11-32-35(36(28)53)52-27-42(22-29-23-43-15-20-57-34(43)12-17-50-19-14-46(32,40(43)50)47(29,52)55)26-51-18-13-45-31-8-6-7-9-33(31)48-37(45)30(38(54)56-3)24-44(39(45)51)16-21-58-41(42)44/h6-11,29,34,39-41,48,53,55H,4-5,12-27H2,1-3H3/t29-,34+,39+,40+,41+,42+,43-,44+,45+,46-,47-/m1/s1
InChIKeyRDUCIUKQHNMLOF-YXVADXOGSA-N
MW790.02 g/mol
LogP4.70
Rot. Bonds5

About methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 162649123) has the molecular formula C47H59N5O6 and a molecular weight of 790.02 g/mol. Its IUPAC name is methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 CID162649123
Molecular FormulaC47H59N5O6
Molecular Weight790.02 g/mol
Exact Mass789.45
IUPAC Namemethyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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
SMILESCCN(CC)Cc1ccc2c(c1O)N1C[C@]3(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]2([C@@H]56)[C@]41O)CN1CC[C@]24C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]35)[C@H]12)Nc1ccccc14
InChIInChI=1S/C47H59N5O6/c1-4-49(5-2)25-28-10-11-32-35(36(28)53)52-27-42(22-29-23-43-15-20-57-34(43)12-17-50-19-14-46(32,40(43)50)47(29,52)55)26-51-18-13-45-31-8-6-7-9-33(31)48-37(45)30(38(54)56-3)24-44(39(45)51)16-21-58-41(42)44/h6-11,29,34,39-41,48,53,55H,4-5,12-27H2,1-3H3/t29-,34+,39+,40+,41+,42+,43-,44+,45+,46-,47-/m1/s1
InChIKeyRDUCIUKQHNMLOF-YXVADXOGSA-N
XLogP4.70
TPSA110.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.02
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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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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)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 162649123) is methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 CCN(CC)Cc1ccc2c(c1O)N1C[C@]3(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@@]2([C@@H]56)[C@]41O)CN1CC[C@]24C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]35)[C@H]12)Nc1ccccc14.
What is the InChIKey of methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 RDUCIUKQHNMLOF-YXVADXOGSA-N. The full InChI is InChI=1S/C47H59N5O6/c1-4-49(5-2)25-28-10-11-32-35(36(28)53)52-27-42(22-29-23-43-15-20-57-34(43)12-17-50-19-14-46(32,40(43)50)47(29,52)55)26-51-18-13-45-31-8-6-7-9-33(31)48-37(45)30(38(54)56-3)24-44(39(45)51)16-21-58-41(42)44/h6-11,29,34,39-41,48,53,55H,4-5,12-27H2,1-3H3/t29-,34+,39+,40+,41+,42+,43-,44+,45+,46-,47-/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)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 790.02 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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)-20'-(diethylaminomethyl)-19',24'-dihydroxyspiro[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 162649123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).