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Chemical : (1S,3S)-3,5,12-Trihydroxy-10-methoxy-3-[(4-methylpiperazin-1-yl)acetyl]-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)

Casrn : 60833-15-0

MolName : (1S,3S)-3,5,12-Trihydroxy-10-methoxy-3-[(4-methylpiperazin-1-yl)acetyl]-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)

MolecularFormula : HCl.C32H39N3O10

Smiles : CC(C(C(C1)N)O)OC1O[C@@H](C[C@@](C1)(C(CN2CCN(C)CC2)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O.Cl

InChI : InChI=1S/C32H39N3O10.ClH/c1-15-27(37)18(33)11-22(44-15)45-20-13-32(42,21(36)14-35-9-7-34(2)8-10-35)12-17-24(20)31(41)26-25(29(17)39)28(38)16-5-4-6-19(43-3)23(16)30(26)40;/h4-6,15,18,20,22,27,37,39,41-42H,7-14,33H2,1-3H3;1H/t15?,18?,20-,22?,27?,32-;/m0./s1

InChIK : QSAHYXJRLUYILL-ZXGLLRNESA-N

CanonicalSyTyLFy : 3ebca318bfdef5b9

TotalMolweight : 662.134

Molweight : 625.673

MonoisotopicMass : 625.263547

CLogP : 0.4659

CLogS : -3.706

H Acceptors : 13

H Donors : 5

TotalSurfaceArea : 436.56

Relative PSA : 0.3296

PolarSurfaceArea : 192.32

Druglikeness : 12.003

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.4

Molecula Flexibility : 0.3292

Molecular Complexity : 1.0473

Fragments : 2

Non HAtoms : 45

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 6

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 27

Symmetricatoms : 2

Amines : 3

AlkylAmines : 3

BasicNitrogens : 3

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
1000-86-8	none	none	none	C7H12	96.1723	-10.397
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100-38-9	none	none	high	C6H15NS	133.258	0.17671
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
100-18-5	none	none	none	C12H18	162.275	-2.5088
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100-66-3	high	none	high	C7H8O	108.14	-2.0846
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
100-52-7	high	high	high	C7H6O	106.124	-4.225
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100-86-7	none	none	none	C10H14O	150.22	-2.4187
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
100-09-4	none	none	none	C8H8O3	152.149	-1.597
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608

1 Click to Load Molecule - (1S,3S)-3,5,12-Trihydroxy-10-methoxy-3-[(4-methylpiperazin-1-yl)acetyl]-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
2 Click to Load Molecule - (1S,3S)-3,5,12-Trihydroxy-10-methoxy-3-[(4-methylpiperazin-1-yl)acetyl]-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)

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Chemical : (1S,3S)-3,5,12-Trihydroxy-10-methoxy-3-[(4-methylpiperazin-1-yl)acetyl]-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)