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

C43H50N4O7 — CID 71592006

About 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

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 (PubChem CID 71592006) has the molecular formula C43H50N4O7 and a molecular weight of 734.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71592006
• Molecular Formula: C43H50N4O7
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.37
• IUPAC Name: 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
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C3[C@]3(CCO[C@H]3[C@@]3(CC4C[C@]56CC(=O)O[C@H]5CCN5CC[C@H](C4N(c4ccccc4OC)C3)C56)[C@H]2O)C1
• InChI: InChI=1S/C43H50N4O7/c1-51-30-10-6-5-9-29(30)47-23-42(20-24-19-41-22-32(48)54-31(41)12-16-45-15-11-25(33(24)47)35(41)45)38-40(14-18-53-38)21-26(36(49)52-2)34-43(13-17-46(37(40)43)39(42)50)27-7-3-4-8-28(27)44-34/h3-10,24-25,31,33,35,37-39,44,50H,11-23H2,1-2H3/t24?,25-,31+,33?,35?,37?,38-,39-,40+,41+,42+,43+/m1/s1
• InChIKey: LHPGMRUYEANRLF-LPIVKQIOSA-N
• XLogP: 4.05
• TPSA: 113.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C3[C@]3(CCO[C@H]3[C@@]3(CC4C[C@]56CC(=O)O[C@H]5CCN5CC[C@H](C4N(c4ccccc4OC)C3)C56)[C@H]2O)C1.

What is the InChIKey of 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?

The InChIKey is LHPGMRUYEANRLF-LPIVKQIOSA-N. The full InChI is InChI=1S/C43H50N4O7/c1-51-30-10-6-5-9-29(30)47-23-42(20-24-19-41-22-32(48)54-31(41)12-16-45-15-11-25(33(24)47)35(41)45)38-40(14-18-53-38)21-26(36(49)52-2)34-43(13-17-46(37(40)43)39(42)50)27-7-3-4-8-28(27)44-34/h3-10,24-25,31,33,35,37-39,44,50H,11-23H2,1-2H3/t24?,25-,31+,33?,35?,37?,38-,39-,40+,41+,42+,43+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 734.89 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71592006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).