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Chemical : (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol

Casrn : 79763-28-3

MolName : (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol

MolecularFormula : C45H38O18

Smiles : O[C@@H](C1)[C@@H](c(cc2)cc(O)c2O)Oc2c1c(O)c([C@H]([C@H]1O)c(c(O)cc(O)c3[C@H]([C@H]4O)c(c(O)cc(O)c5)c5O[C@@H]4c(cc4)cc(O)c4O)c3O[C@@H]1c(cc1)cc(O)c1O)c(O)c2

InChI : InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,4

InChIK : PBYRKMXDROOXMU-UKLDNRLVSA-N

CanonicalSyTyLFy : d556b58fe6f56238

TotalMolweight : 866.779

Molweight : 866.779

MonoisotopicMass : 866.20582

CLogP : 3.0945

CLogS : -4.358

H Acceptors : 18

H Donors : 15

TotalSurfaceArea : 570.57

Relative PSA : 0.39697

PolarSurfaceArea : 331.14

Druglikeness : 0.31525

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.36508

Molecula Flexibility : 0.27386

Molecular Complexity : 1.0704

Fragments : 1

Non HAtoms : 63

NonCHAtoms : 18

Electronegative Atoms : 18

StereoCenters : 8

Rotatable Bond : 5

Rings Closures : 9

Small Rings : 9

Aromatic Rings : 6

Aromatic Atoms : 36

Sp3Atoms : 27

StereoCon : this enantiomer

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565
1000-63-1	none	none	high	C8H18O	130.23	-19.78
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
100-29-8	none	none	none	C8H9NO3	167.163	-8.928
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937
100-49-2	none	none	none	C7H14O	114.187	-9.3679
100-50-5	none	none	high	C7H10O	110.155	-9.6048
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
100-97-0	high	high	high	C6H12N4	140.189	1.5849
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
100-51-6	high	high	high	C7H8O	108.14	-2.2456
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619

1 Click to Load Molecule - (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol
2 Click to Load Molecule - (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol

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Chemical : (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol