dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate

C24H28N2O8 — CID 24770359

IUPACdimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate
SMILESCOC(=O)N1c2c(OC)cccc2[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43
InChIInChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-15(13)26(20(29)33-3)23-8-7-21(18(27)24(23,30)19(28)32-2)16-14(34-16)11-25-10-9-22(12,23)17(21)25/h4-6,14,16-18,27,30H,7-11H2,1-3H3/t14-,16-,17-,18+,21+,22+,23-,24+/m0/s1
InChIKeyYYNNLSNHGLNXCW-AAAXAGHWSA-N
MW472.49 g/mol
LogP0.17
Rot. Bonds2

About dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate

dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate (PubChem CID 24770359) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate
PubChem CID24770359
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Namedimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate
SMILESCOC(=O)N1c2c(OC)cccc2[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43
InChIInChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-15(13)26(20(29)33-3)23-8-7-21(18(27)24(23,30)19(28)32-2)16-14(34-16)11-25-10-9-22(12,23)17(21)25/h4-6,14,16-18,27,30H,7-11H2,1-3H3/t14-,16-,17-,18+,21+,22+,23-,24+/m0/s1
InChIKeyYYNNLSNHGLNXCW-AAAXAGHWSA-N
XLogP0.17
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate (CID 24770359) is dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate is COC(=O)N1c2c(OC)cccc2[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43.
What is the InChIKey of dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate?
The InChIKey is YYNNLSNHGLNXCW-AAAXAGHWSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-15(13)26(20(29)33-3)23-8-7-21(18(27)24(23,30)19(28)32-2)16-14(34-16)11-25-10-9-22(12,23)17(21)25/h4-6,14,16-18,27,30H,7-11H2,1-3H3/t14-,16-,17-,18+,21+,22+,23-,24+/m0/s1.
What are the key properties of dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate?
dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate has a molecular weight of 472.49 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate is sourced from PubChem (CID 24770359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).