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Chemical : (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)

Casrn : 124854-12-2

MolName : (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)

MolecularFormula : C48H32O30

Smiles : Oc1cc(C(O[C@@H]([C@H]([C@H](OC(c(cc2O)cc(O)c2O)=O)O[C@@H]2COC(c(cc(c(O)c3O)O)c3Oc(c(O)c(c(C(Oc3c4O)=O)c5)-c3c3cc4O)c5O)=O)OC(c(cc4O)cc(O)c4O)=O)[C@@H]2OC3=O)=O)cc(O)c1O

InChI : InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)3

InChIK : DOTJYWQAPHIAIF-WOHMYAMESA-N

CanonicalSyTyLFy : 824cecaaa21f8c3c

TotalMolweight : 1088.75

Molweight : 1088.75

MonoisotopicMass : 1088.09785

CLogP : 2.5559

CLogS : -6.594

H Acceptors : 30

H Donors : 16

TotalSurfaceArea : 695.92

Relative PSA : 0.52857

PolarSurfaceArea : 499.94

Druglikeness : -0.25527

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.24359

Molecula Flexibility : 0.20953

Molecular Complexity : 1.0936

Fragments : 1

Non HAtoms : 78

NonCHAtoms : 30

Electronegative Atoms : 30

StereoCenters : 5

Rotatable Bond : 9

Rings Closures : 9

Small Rings : 8

Aromatic Rings : 6

Aromatic Atoms : 36

Sp3Atoms : 30

Symmetricatoms : 9

StereoCon : this enantiomer

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100-99-2	none	none	low	C12H27Al	198.328	-22.009
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
100021-05-4	none	none	none	C21H28O2	312.451	0.95307
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
100-41-4	high	high	high	C8H10	106.167	-2.68
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100-66-3	high	none	high	C7H8O	108.14	-2.0846
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
100-45-8	none	none	high	C7H9N	107.155	-10.018
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
1000-41-5	none	none	low	C10H18O	154.252	-9.05
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
100-46-9	none	none	none	C7H9N	107.155	-2.0712
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714

1 Click to Load Molecule - (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)
2 Click to Load Molecule - (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)

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Chemical : (13aR,15S,16R,17R,17aR)-4,7,8,9,21,22,23-Heptahydroxy-2,11,19-trioxo-13,13a,15,16,17,17a-hexahydro-2H,11H,19H-3,5-(ethanediylidene)benzo[h]dipyrano[3,2-c:4',3',2'-mn][2,6,10]benzotrioxacyclopentadecine-15,16,17-triyl tris(3,4,5-trihydroxybenzoate)