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Chemical : (12Z,14Z,24Z)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-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 : 34219-38-0

MolName : (12Z,14Z,24Z)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-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 : C40H53N5O12

Smiles : CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NN/C(/N)=N/CCO)=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/C40H53N5O12/c1-18-11-10-12-19(2)38(53)43-26-17-25(44-45-39(41)42-14-15-46)28-29(34(26)51)33(50)23(6)36-30(28)37(52)40(8,57-36)55-16-13-27(54-9)20(3)35(56-24(7)47)22(5)32(49)21(4)31(18)48/h10-13,16-18,20-22,27,31-32,35,44,46,48-50H,14-15H2,1-9H3,(

InChIK : IJQHHTXJNXLOEX-UHFFFAOYSA-N

CanonicalSyTyLFy : 5b765166213b4835

TotalMolweight : 795.884

Molweight : 795.884

MonoisotopicMass : 795.369075

CLogP : 2.1122

CLogS : -6.785

H Acceptors : 17

H Donors : 7

TotalSurfaceArea : 597.23

Relative PSA : 0.34454

PolarSurfaceArea : 260.92

Druglikeness : 6.8225

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.36842

Molecula Flexibility : 0.39311

Molecular Complexity : 1.0498

Fragments : 1

Non HAtoms : 57

NonCHAtoms : 17

Electronegative Atoms : 17

StereoCenters : 9

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 28

BasicNitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-41-5	none	none	low	C10H18O	154.252	-9.05
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137
100-18-5	none	none	none	C12H18	162.275	-2.5088
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
100-29-8	none	none	none	C8H9NO3	167.163	-8.928
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
100-52-7	high	high	high	C7H6O	106.124	-4.225
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
100-40-3	none	none	high	C8H12	108.183	-9.1684
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
100-97-0	high	high	high	C6H12N4	140.189	1.5849
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100-53-8	none	high	high	C7H8S	124.207	-6.3177
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
100-65-2	high	none	none	C6H7NO	109.128	-1.548
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473

1 Click to Load Molecule - (12Z,14Z,24Z)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-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)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-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

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Chemical : (12Z,14Z,24Z)-5,17,19-Trihydroxy-9-{2-[N'-(2-hydroxyethyl)carbamimidoyl]hydrazinyl}-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