2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate

C26H34N2O6 — CID 101281474

IUPAC2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate
SMILESCOc1cc2c3c(c1OC)OC[C@@H](C)N3[C@@H]1CC(=O)[C@@]3(CCOC(C)=O)CCCN4CC[C@@]21[C@H]43
InChIInChI=1S/C26H34N2O6/c1-15-14-34-23-21-17(12-18(31-3)22(23)32-4)26-7-10-27-9-5-6-25(24(26)27,8-11-33-16(2)29)20(30)13-19(26)28(15)21/h12,15,19,24H,5-11,13-14H2,1-4H3/t15-,19-,24-,25+,26-/m1/s1
InChIKeyGXFGDLIGANEAFE-IEXHFICYSA-N
MW470.57 g/mol
LogP2.69
Rot. Bonds5

About 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate

2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate (PubChem CID 101281474) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate
PubChem CID101281474
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate
SMILESCOc1cc2c3c(c1OC)OC[C@@H](C)N3[C@@H]1CC(=O)[C@@]3(CCOC(C)=O)CCCN4CC[C@@]21[C@H]43
InChIInChI=1S/C26H34N2O6/c1-15-14-34-23-21-17(12-18(31-3)22(23)32-4)26-7-10-27-9-5-6-25(24(26)27,8-11-33-16(2)29)20(30)13-19(26)28(15)21/h12,15,19,24H,5-11,13-14H2,1-4H3/t15-,19-,24-,25+,26-/m1/s1
InChIKeyGXFGDLIGANEAFE-IEXHFICYSA-N
XLogP2.69
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate with MolForge

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Related Compounds

2-[(2R,9R,12R,14R,22S)-14-ethyl-18,19-dimethoxy-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate
CID 101281486
2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate
CID 602659
propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 11037555
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 22213304
(1S,13R,16S,17S)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162893618
methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 101323725
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-one
CID 626982
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895
(3,5-dimethylmorpholin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110292317

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate?
The IUPAC name of 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate (CID 101281474) is 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate.
What is the SMILES notation for 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate?
The canonical SMILES for 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate is COc1cc2c3c(c1OC)OC[C@@H](C)N3[C@@H]1CC(=O)[C@@]3(CCOC(C)=O)CCCN4CC[C@@]21[C@H]43.
What is the InChIKey of 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate?
The InChIKey is GXFGDLIGANEAFE-IEXHFICYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-15-14-34-23-21-17(12-18(31-3)22(23)32-4)26-7-10-27-9-5-6-25(24(26)27,8-11-33-16(2)29)20(30)13-19(26)28(15)21/h12,15,19,24H,5-11,13-14H2,1-4H3/t15-,19-,24-,25+,26-/m1/s1.
What are the key properties of 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate?
2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate has a molecular weight of 470.57 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate is sourced from PubChem (CID 101281474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).