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

C27H36N2O6 — CID 101281486

IUPAC2-[(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
SMILESCC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1CC(=O)[C@@]2(CCOC(C)=O)CCCN4CC[C@@]31[C@H]42
InChIInChI=1S/C27H36N2O6/c1-5-17-15-35-24-22-18(13-19(32-3)23(24)33-4)27-8-11-28-10-6-7-26(25(27)28,9-12-34-16(2)30)21(31)14-20(27)29(17)22/h13,17,20,25H,5-12,14-15H2,1-4H3/t17-,20-,25-,26+,27-/m1/s1
InChIKeyHOKYRWDUYDTIEE-UUKOEBCQSA-N
MW484.59 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 101281486) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID101281486
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name2-[(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
SMILESCC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1CC(=O)[C@@]2(CCOC(C)=O)CCCN4CC[C@@]31[C@H]42
InChIInChI=1S/C27H36N2O6/c1-5-17-15-35-24-22-18(13-19(32-3)23(24)33-4)27-8-11-28-10-6-7-26(25(27)28,9-12-34-16(2)30)21(31)14-20(27)29(17)22/h13,17,20,25H,5-12,14-15H2,1-4H3/t17-,20-,25-,26+,27-/m1/s1
InChIKeyHOKYRWDUYDTIEE-UUKOEBCQSA-N
XLogP3.08
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.08
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)-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 with MolForge

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Related Compounds

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
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
21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
CID 550060
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
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
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
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
(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
(3,5-dimethoxy-4-methylphenyl)-[(2S,5R)-2-ethyl-5-methylpyrrolidin-1-yl]methanone
CID 97256072
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1COc2c(OC)c(OC)cc3c2N1[C@@H]1CC(=O)[C@@]2(CCOC(C)=O)CCCN4CC[C@@]31[C@H]42.
What is the InChIKey of 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?
The InChIKey is HOKYRWDUYDTIEE-UUKOEBCQSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-5-17-15-35-24-22-18(13-19(32-3)23(24)33-4)27-8-11-28-10-6-7-26(25(27)28,9-12-34-16(2)30)21(31)14-20(27)29(17)22/h13,17,20,25H,5-12,14-15H2,1-4H3/t17-,20-,25-,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.59 g/mol, XLogP of 3.08, 6 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)-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 is sourced from PubChem (CID 101281486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).