methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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

C44H50N4O7 — CID 46883150

About methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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

methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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 (PubChem CID 46883150) has the molecular formula C44H50N4O7 and a molecular weight of 746.91 g/mol. Its IUPAC name is methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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.

Molecular Properties

• Compound Name: methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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
• PubChem CID: 46883150
• Molecular Formula: C44H50N4O7
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.37
• IUPAC Name: methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
• InChI: InChI=1S/C44H50N4O7/c1-53-31-9-5-7-29-32(31)48-23-41(20-25-19-40-21-26(49)18-24(40)10-14-46-15-12-43(29,36(40)46)44(25,48)52)37-39(13-17-55-37)22-27(34(50)54-2)33-42(11-16-47(35(39)42)38(41)51)28-6-3-4-8-30(28)45-33/h3-9,24-25,35-38,45,51-52H,10-23H2,1-2H3/t24-,25+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-/m1/s1
• InChIKey: SCPIROZFVJWUFE-LLSOSBHTSA-N
• XLogP: 3.67
• TPSA: 124.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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?

The IUPAC name of methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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 46883150) is methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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.

What is the SMILES notation for methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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?

The canonical SMILES for methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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 is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)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'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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?

The InChIKey is SCPIROZFVJWUFE-LLSOSBHTSA-N. The full InChI is InChI=1S/C44H50N4O7/c1-53-31-9-5-7-29-32(31)48-23-41(20-25-19-40-21-26(49)18-24(40)10-14-46-15-12-43(29,36(40)46)44(25,48)52)37-39(13-17-55-37)22-27(34(50)54-2)33-42(11-16-47(35(39)42)38(41)51)28-6-3-4-8-30(28)45-33/h3-9,24-25,35-38,45,51-52H,10-23H2,1-2H3/t24-,25+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-/m1/s1.

What are the key properties of methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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?

methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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 has a molecular weight of 746.91 g/mol, XLogP of 3.67, 2 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'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-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 is sourced from PubChem (CID 46883150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).