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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-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranoside--hydrogen chloride (1/1)

Casrn : 69880-82-6

MolName : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranoside--hydrogen chloride (1/1)

MolecularFormula : HCl.C33H39NO13

Smiles : CC(C(C(C1)O)O)OC1OC(C(C)OC(C1)O[C@@H](C[C@@](C2)(C(C)=O)O)c(c(O)c3C(c(c4ccc5)c5OC)=O)c2c(O)c3C4=O)C1N.Cl

InChI : InChI=1S/C33H39NO13.ClH/c1-12-27(37)18(36)9-22(44-12)47-32-13(2)45-21(8-17(32)34)46-20-11-33(42,14(3)35)10-16-24(20)31(41)26-25(29(16)39)28(38)15-6-5-7-19(43-4)23(15)30(26)40;/h5-7,12-13,17-18,20-22,27,32,36-37,39,41-42H,8-11,34H2,1-4H3;1H/t12?,13?,17?,18

InChIK : FRKVJQFGSYJKRW-FSSVXHTKSA-N

CanonicalSyTyLFy : 52ec5b23f94e1e5e

TotalMolweight : 694.128

Molweight : 657.667

MonoisotopicMass : 657.242144

CLogP : 1.0357

CLogS : -5.62

H Acceptors : 14

H Donors : 6

TotalSurfaceArea : 449.53

Relative PSA : 0.37793

PolarSurfaceArea : 224.53

Druglikeness : 6.4785

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.42553

Molecula Flexibility : 0.36573

Molecular Complexity : 1.0571

Fragments : 2

Non HAtoms : 47

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 10

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 29

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-86-8	none	none	none	C7H12	96.1723	-10.397
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
100-71-0	none	none	none	C7H9N	107.155	-2.2725
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
100-81-2	none	none	none	C8H11N	121.182	-2.1005
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
100-39-0	high	high	none	C7H7Br	171.037	-7.8241
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
1000-41-5	none	none	low	C10H18O	154.252	-9.05
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
100-76-5	none	none	high	C7H13N	111.187	3.5517
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
100-91-4	none	none	high	C17H25NO3	291.39	3.3475

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-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)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-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)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-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranoside--hydrogen chloride (1/1)