Software for chemicals, Pharmaceutical & Biotech Industry

Chemical : (12Z,14Z,24Z)-9-(2-{N'-[2-(Dimethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

Casrn : 38128-54-0

MolName : (12Z,14Z,24Z)-9-(2-{N'-[2-(Dimethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

MolecularFormula : C42H58N6O11

Smiles : CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NN/C(/N)=N/CCN(C)C)=C/C3=N/C(/C(/C)=C\C=C/C4C)=O)=O)Oc1c(C)c(O)c2C3=O)OC)OC(C)=O)O)C4O

InChI : InChI=1S/C42H58N6O11/c1-20-13-12-14-21(2)40(55)45-28-19-27(46-47-41(43)44-16-17-48(9)10)30-31(36(28)53)35(52)25(6)38-32(30)39(54)42(8,59-38)57-18-15-29(56-11)22(3)37(58-26(7)49)24(5)34(51)23(4)33(20)50/h12-15,18-20,22-24,29,33-34,37,46,50-52H,16-17H2,1-11

InChIK : GDGOPPHLCQEONM-UHFFFAOYSA-N

CanonicalSyTyLFy : 436c31fb74790954

TotalMolweight : 822.954

Molweight : 822.954

MonoisotopicMass : 822.416359

CLogP : 2.3324

CLogS : -6.415

H Acceptors : 17

H Donors : 6

TotalSurfaceArea : 625.7

Relative PSA : 0.3136

PolarSurfaceArea : 243.93

Druglikeness : 8.7813

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.37288

Molecula Flexibility : 0.41222

Molecular Complexity : 1.0502

Fragments : 1

Non HAtoms : 59

NonCHAtoms : 17

Electronegative Atoms : 17

StereoCenters : 9

Rotatable Bond : 8

Rings Closures : 4

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 30

Symmetricatoms : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 2

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
100-71-0	none	none	none	C7H9N	107.155	-2.2725
100-45-8	none	none	high	C7H9N	107.155	-10.018
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077
100012-67-7	high	high	high	C12H12O5	236.222	-19.846
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
017257-81-7	none	none	none	C6H10O2	114.143	0.9106

1 Click to Load Molecule - (12Z,14Z,24Z)-9-(2-{N'-[2-(Dimethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate
2 Click to Load Molecule - (12Z,14Z,24Z)-9-(2-{N'-[2-(Dimethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Chemical : (12Z,14Z,24Z)-9-(2-{N'-[2-(Dimethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate