Software for chemicals, Pharmaceutical & Biotech Industry

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

Casrn : 36519-15-0

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

MolecularFormula : HCl.C32H39N3O9

Smiles : CC(C(C(C1)N)O)OC1O[C@@H](C[C@@](C1)(/C(/C)=N/N2CCCCC2)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O.Cl

InChI : InChI=1S/C32H39N3O9.ClH/c1-15-27(36)19(33)12-22(43-15)44-21-14-32(41,16(2)34-35-10-5-4-6-11-35)13-18-24(21)31(40)26-25(29(18)38)28(37)17-8-7-9-20(42-3)23(17)30(26)39;/h7-9,15,19,21-22,27,36,38,40-41H,4-6,10-14,33H2,1-3H3;1H/t15?,19?,21-,22?,27?,32-;/m0./s

InChIK : RDSXINZNEWQSTA-DWUHWNSOSA-N

CanonicalSyTyLFy : c95f7892ea631309

TotalMolweight : 646.135

Molweight : 609.674

MonoisotopicMass : 609.268632

CLogP : 2.1566

CLogS : -5.794

H Acceptors : 12

H Donors : 5

TotalSurfaceArea : 431.48

Relative PSA : 0.32171

PolarSurfaceArea : 184.37

Druglikeness : 6.1479

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.38636

Molecula Flexibility : 0.31375

Molecular Complexity : 1.0468

Fragments : 2

Non HAtoms : 44

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 6

Rotatable Bond : 5

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 26

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
100-51-6	high	high	high	C7H8O	108.14	-2.2456
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
100-52-7	high	high	high	C7H6O	106.124	-4.225
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
100-09-4	none	none	none	C8H8O3	152.149	-1.597
100-74-3	high	none	high	C6H13NO	115.175	3.7593
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
100-69-6	none	none	none	C7H7N	105.14	-4.4598
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
100-41-4	high	high	high	C8H10	106.167	-2.68

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

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

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