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Chemical : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chloride (1/1)

Casrn : 76582-70-2

MolName : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chloride (1/1)

MolecularFormula : HCl.C45H61N5O14

Smiles : CC(C)C[C@@H](C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](C[C@H](O[C@@H](C[C@@](C1)(C(C)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O)O[C@H]1C)[C@@H]1O)=O)=O)=O)NC([C@H](C)N)=O.Cl

InChI : InChI=1S/C45H61N5O14.ClH/c1-18(2)13-27(49-41(57)20(5)46)43(59)47-21(6)42(58)50-28(14-19(3)4)44(60)48-26-15-31(63-22(7)36(26)52)64-30-17-45(61,23(8)51)16-25-33(30)40(56)35-34(38(25)54)37(53)24-11-10-12-29(62-9)32(24)39(35)55;/h10-12,18-22,26-28,30-31,36,52

InChIK : LJWJYPAQXONXEF-MONPSBADSA-N

CanonicalSyTyLFy : bbf2b3be892dd8f4

TotalMolweight : 932.461

Molweight : 896

MonoisotopicMass : 895.421505

CLogP : 1.1202

CLogS : -6.994

H Acceptors : 19

H Donors : 9

TotalSurfaceArea : 653.58

Relative PSA : 0.35924

PolarSurfaceArea : 302.24

Druglikeness : 6.0882

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.40625

Molecula Flexibility : 0.42606

Molecular Complexity : 1.0659

Fragments : 2

Non HAtoms : 64

NonCHAtoms : 19

Electronegative Atoms : 19

StereoCenters : 10

Rotatable Bond : 16

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 34

Symmetricatoms : 2

Amides : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : this enantiomer

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449
100009-23-2	none	none	high	C17H22	226.362	-9.7346
100-38-9	none	none	high	C6H15NS	133.258	0.17671
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49
100-62-9	low	none	none	C7H7N	105.14	-1.1924
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
100-49-2	none	none	none	C7H14O	114.187	-9.3679
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
100-68-5	none	none	none	C7H8S	124.207	-1.735
100-92-5	none	none	none	C11H17N	163.263	1.1672
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408

1 Click to Load Molecule - (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chloride (1/1)
2 Click to Load Molecule - (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chloride (1/1)

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Chemical : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chloride (1/1)