dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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

C25H32N2O8 — CID 101089606

IUPACdimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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
SMILESCOC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@]43O
InChIInChI=1S/C25H32N2O8/c1-32-16-7-6-15-17(18(16)33-2)27(20(29)35-4)24-10-9-21(14-23(24,30)19(28)34-3)8-5-12-26-13-11-22(15,24)25(21,26)31/h6-7,30-31H,5,8-14H2,1-4H3/t21-,22+,23-,24+,25-/m1/s1
InChIKeyYXJPQNVEMKOYJM-MBWGTIHESA-N
MW488.54 g/mol
LogP1.54
Rot. Bonds3

About dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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

dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 (PubChem CID 101089606) has the molecular formula C25H32N2O8 and a molecular weight of 488.54 g/mol. Its IUPAC name is dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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.

Molecular Properties

Compound Namedimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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
PubChem CID101089606
Molecular FormulaC25H32N2O8
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Namedimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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
SMILESCOC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@]43O
InChIInChI=1S/C25H32N2O8/c1-32-16-7-6-15-17(18(16)33-2)27(20(29)35-4)24-10-9-21(14-23(24,30)19(28)34-3)8-5-12-26-13-11-22(15,24)25(21,26)31/h6-7,30-31H,5,8-14H2,1-4H3/t21-,22+,23-,24+,25-/m1/s1
InChIKeyYXJPQNVEMKOYJM-MBWGTIHESA-N
XLogP1.54
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 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
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 (1R,9R,16R,18S,21S)-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 162993664
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-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate
CID 102348070
methyl (12S,13R,16S,18R)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate
CID 51055153
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
CID 101227147
methyl 1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842814
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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?
The IUPAC name of dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 101089606) is dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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.
What is the SMILES notation for dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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?
The canonical SMILES for dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 is COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@]43O.
What is the InChIKey of dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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?
The InChIKey is YXJPQNVEMKOYJM-MBWGTIHESA-N. The full InChI is InChI=1S/C25H32N2O8/c1-32-16-7-6-15-17(18(16)33-2)27(20(29)35-4)24-10-9-21(14-23(24,30)19(28)34-3)8-5-12-26-13-11-22(15,24)25(21,26)31/h6-7,30-31H,5,8-14H2,1-4H3/t21-,22+,23-,24+,25-/m1/s1.
What are the key properties of dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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?
dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 has a molecular weight of 488.54 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 is sourced from PubChem (CID 101089606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).