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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
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
100-53-8	none	high	high	C7H8S	124.207	-6.3177
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
100-68-5	none	none	none	C7H8S	124.207	-1.735
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
100-86-7	none	none	none	C10H14O	150.22	-2.4187
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208

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