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Chemical : (18E)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylacryloyl)amino]propanoate (non-preferred name)

Casrn : 78987-27-6

MolName : (18E)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylacryloyl)amino]propanoate (non-preferred name)

MolecularFormula : C37H50N3O11Cl

Smiles : CC(C(OC(CC(N(C)c1cc(C(C(C)=C/C=C/C(C(C2)(N3)O)OC)OC)cc(OC)c1Cl)=O)C1(C)OC1C(C)C2OC3=O)=O)N(C)C(C(C)=C)=O

InChI : InChI=1S/C37H50ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,21-22,26-28,31-32,46H,1,17-18H2,2-11H3,(H,39,45)

InChIK : SYEBRFJSVSBINL-UHFFFAOYSA-N

CanonicalSyTyLFy : aecfe5c39c9c1cf8

TotalMolweight : 748.267

Molweight : 748.267

MonoisotopicMass : 747.313389

CLogP : 3.7275

CLogS : -5.13

H Acceptors : 14

H Donors : 2

TotalSurfaceArea : 557.64

Relative PSA : 0.27163

PolarSurfaceArea : 165.7

Druglikeness : -18.206

Mutagenic : none

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : oxiran/aziridine

Shape Index : 0.32692

Molecula Flexibility : 0.43678

Molecular Complexity : 1.0034

Fragments : 1

Non HAtoms : 52

NonCHAtoms : 15

Electronegative Atoms : 15

StereoCenters : 9

Rotatable Bond : 8

Rings Closures : 4

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 28

Amides : 3

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
1000-87-9	none	none	none	C7H12	96.1723	-2.6557
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759
100-86-7	none	none	none	C10H14O	150.22	-2.4187
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100-39-0	high	high	none	C7H7Br	171.037	-7.8241
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100-65-2	high	none	none	C6H7NO	109.128	-1.548
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
100-68-5	none	none	none	C7H8S	124.207	-1.735
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
100-53-8	none	high	high	C7H8S	124.207	-6.3177
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
100012-67-7	high	high	high	C12H12O5	236.222	-19.846
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651

1 Click to Load Molecule - (18E)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylacryloyl)amino]propanoate (non-preferred name)
2 Click to Load Molecule - (18E)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylacryloyl)amino]propanoate (non-preferred name)

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Chemical : (18E)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylacryloyl)amino]propanoate (non-preferred name)