(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C26H33ClN2O6 — CID 167070612

IUPAC(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CCC1OC1CC1CC(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C26H33ClN2O6/c1-15-6-5-7-20(32-3)18-13-17(34-26(31)28-18)14-22-21(35-22)8-9-24(30)29(2)19-11-16(10-15)12-23(33-4)25(19)27/h5-7,11-12,17-18,20-22H,8-10,13-14H2,1-4H3,(H,28,31)/b7-5+,15-6+
InChIKeyFPZXGHANSZYOEG-COVXSVHVSA-N
MW505.01 g/mol
LogP4.19
Rot. Bonds2

About (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 167070612) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

Compound Name(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
PubChem CID167070612
Molecular FormulaC26H33ClN2O6
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC Name(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CCC1OC1CC1CC(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C26H33ClN2O6/c1-15-6-5-7-20(32-3)18-13-17(34-26(31)28-18)14-22-21(35-22)8-9-24(30)29(2)19-11-16(10-15)12-23(33-4)25(19)27/h5-7,11-12,17-18,20-22H,8-10,13-14H2,1-4H3,(H,28,31)/b7-5+,15-6+
InChIKeyFPZXGHANSZYOEG-COVXSVHVSA-N
XLogP4.19
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.01
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione with MolForge

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Related Compounds

(1S,3S,5S,16E,18E,20R)-11-chloro-12,20-dimethoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 146228598
(1S,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 145202568
(2S)-2-[4-aminobutanoyl(methyl)amino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane
CID 142312065
(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 166959675
(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 142312078
(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 144746786
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 123991447
[(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate
CID 126555473
(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 5373233
[(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-(dimethylamino)acetate
CID 145163716
(16E,18E)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 5358230
[(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-10-yl] formate
CID 166933320

Frequently Asked Questions

What is the IUPAC name of (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The IUPAC name of (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 167070612) is (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.
What is the SMILES notation for (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The canonical SMILES for (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)CCC1OC1CC1CC(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.
What is the InChIKey of (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The InChIKey is FPZXGHANSZYOEG-COVXSVHVSA-N. The full InChI is InChI=1S/C26H33ClN2O6/c1-15-6-5-7-20(32-3)18-13-17(34-26(31)28-18)14-22-21(35-22)8-9-24(30)29(2)19-11-16(10-15)12-23(33-4)25(19)27/h5-7,11-12,17-18,20-22H,8-10,13-14H2,1-4H3,(H,28,31)/b7-5+,15-6+.
What are the key properties of (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
(16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 505.01 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E,18E)-11-chloro-12,20-dimethoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 167070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).