dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate

C26H32N2O8 — CID 164679319

IUPACdimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate
SMILESCCO[C@H]1C=CN2CC[C@]34c5cccc(OC)c5N(C(=O)OC)[C@@]35CC[C@]1(C(O)C5(O)C(=O)OC)[C@H]24
InChIInChI=1S/C26H32N2O8/c1-5-36-17-9-13-27-14-12-24-15-7-6-8-16(33-2)18(15)28(22(31)35-4)25(24)11-10-23(17,19(24)27)20(29)26(25,32)21(30)34-3/h6-9,13,17,19-20,29,32H,5,10-12,14H2,1-4H3/t17-,19-,20?,23+,24+,25-,26?/m0/s1
InChIKeyWARNFMATOAFECP-KSYMOXNQSA-N
MW500.55 g/mol
LogP1.32
Rot. Bonds4

About dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate

dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate (PubChem CID 164679319) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate
PubChem CID164679319
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Namedimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate
SMILESCCO[C@H]1C=CN2CC[C@]34c5cccc(OC)c5N(C(=O)OC)[C@@]35CC[C@]1(C(O)C5(O)C(=O)OC)[C@H]24
InChIInChI=1S/C26H32N2O8/c1-5-36-17-9-13-27-14-12-24-15-7-6-8-16(33-2)18(15)28(22(31)35-4)25(24)11-10-23(17,19(24)27)20(29)26(25,32)21(30)34-3/h6-9,13,17,19-20,29,32H,5,10-12,14H2,1-4H3/t17-,19-,20?,23+,24+,25-,26?/m0/s1
InChIKeyWARNFMATOAFECP-KSYMOXNQSA-N
XLogP1.32
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate with MolForge

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Related Compounds

dimethyl 18-hydroxy-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 72758498
trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate
CID 24795516
dimethyl (1R,9R,16R,18S,21S)-18-hydroxy-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 15511249
dimethyl 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320
1-(4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl)ethanone
CID 162820732
1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone
CID 162820734
methyl (1R,9R,15R,16S,18R,21R)-2-acetyl-4,15-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 101287836
trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate
CID 162934116
methyl (1S,9R,16R,18S,21S)-18-hydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 162937691
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
methyl 1-(2-fluoro-6-methoxyphenyl)-3-hydroxycyclobutane-1-carboxylate
CID 170913631

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate?
The IUPAC name of dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate (CID 164679319) is dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate?
The canonical SMILES for dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate is CCO[C@H]1C=CN2CC[C@]34c5cccc(OC)c5N(C(=O)OC)[C@@]35CC[C@]1(C(O)C5(O)C(=O)OC)[C@H]24.
What is the InChIKey of dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate?
The InChIKey is WARNFMATOAFECP-KSYMOXNQSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-5-36-17-9-13-27-14-12-24-15-7-6-8-16(33-2)18(15)28(22(31)35-4)25(24)11-10-23(17,19(24)27)20(29)26(25,32)21(30)34-3/h6-9,13,17,19-20,29,32H,5,10-12,14H2,1-4H3/t17-,19-,20?,23+,24+,25-,26?/m0/s1.
What are the key properties of dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate?
dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate is sourced from PubChem (CID 164679319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).