dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate

C27H26N2O7 — CID 101013122

IUPACdimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@H]4[C@H]5c6ccccc6[C@H](c6c(OC)nc(OC)nc65)[C@@H]34)[C@@H]12
InChIInChI=1S/C27H26N2O7/c1-32-22-18-14-10-7-5-6-8-11(10)17(21(18)28-25(29-22)35-4)16-13-9-12(15(14)16)19-20(13)27(24(31)34-3)26(19,36-27)23(30)33-2/h5-8,12-17,19-20H,9H2,1-4H3/t12-,13+,14+,15-,16-,17-,19-,20+,26-,27+/m1/s1
InChIKeyREFHQSBDHLOPOJ-UEQIWJQOSA-N
MW490.51 g/mol
LogP2.07
Rot. Bonds4

About dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate

dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate (PubChem CID 101013122) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate
PubChem CID101013122
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Namedimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@H]4[C@H]5c6ccccc6[C@H](c6c(OC)nc(OC)nc65)[C@@H]34)[C@@H]12
InChIInChI=1S/C27H26N2O7/c1-32-22-18-14-10-7-5-6-8-11(10)17(21(18)28-25(29-22)35-4)16-13-9-12(15(14)16)19-20(13)27(24(31)34-3)26(19,36-27)23(30)33-2/h5-8,12-17,19-20H,9H2,1-4H3/t12-,13+,14+,15-,16-,17-,19-,20+,26-,27+/m1/s1
InChIKeyREFHQSBDHLOPOJ-UEQIWJQOSA-N
XLogP2.07
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate (CID 101013122) is dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate is COC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@H]4[C@H]5c6ccccc6[C@H](c6c(OC)nc(OC)nc65)[C@@H]34)[C@@H]12.
What is the InChIKey of dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate?
The InChIKey is REFHQSBDHLOPOJ-UEQIWJQOSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-32-22-18-14-10-7-5-6-8-11(10)17(21(18)28-25(29-22)35-4)16-13-9-12(15(14)16)19-20(13)27(24(31)34-3)26(19,36-27)23(30)33-2/h5-8,12-17,19-20H,9H2,1-4H3/t12-,13+,14+,15-,16-,17-,19-,20+,26-,27+/m1/s1.
What are the key properties of dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate?
dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate has a molecular weight of 490.51 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate is sourced from PubChem (CID 101013122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).