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Chemical : (14E,24E)-8-[(2,6-Dimethylpiperidin-1-yl)methyl]-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

Casrn : 4075-48-3

MolName : (14E,24E)-8-[(2,6-Dimethylpiperidin-1-yl)methyl]-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

MolecularFormula : C45H62N2O12

Smiles : CC1N(Cc(c(NC(C(C)=C/C=C/C(C)C(C(C)C(C(C)C(C(C)C(/C=C/OC2(C)Oc3c(C)c(O)c4c5c3C2=O)OC)OC(C)=O)O)O)=O)c4O)c5O)C(C)CCC1

InChI : InChI=1S/C45H62N2O12/c1-21-14-12-15-22(2)44(55)46-35-30(20-47-23(3)16-13-17-24(47)4)39(52)32-33(40(35)53)38(51)28(8)42-34(32)43(54)45(10,59-42)57-19-18-31(56-11)25(5)41(58-29(9)48)27(7)37(50)26(6)36(21)49/h12,14-15,18-19,21,23-27,31,36-37,41,49-53H,13,16-

InChIK : JROAGXHFYKMIQV-UHFFFAOYSA-N

CanonicalSyTyLFy : efde190bc13ab508

TotalMolweight : 822.989

Molweight : 822.989

MonoisotopicMass : 822.430278

CLogP : 6.1769

CLogS : -7.813

H Acceptors : 14

H Donors : 6

TotalSurfaceArea : 617.14

Relative PSA : 0.25866

PolarSurfaceArea : 204.55

Druglikeness : 4.8827

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.33898

Molecula Flexibility : 0.36813

Molecular Complexity : 1.0569

Fragments : 1

Non HAtoms : 59

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 11

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 36

Symmetricatoms : 3

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
100-45-8	none	none	high	C7H9N	107.155	-10.018
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
100-81-2	none	none	none	C8H11N	121.182	-2.1005
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
100-76-5	none	none	high	C7H13N	111.187	3.5517
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100-44-7	high	high	none	C7H7Cl	126.586	-2.365
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356

1 Click to Load Molecule - (14E,24E)-8-[(2,6-Dimethylpiperidin-1-yl)methyl]-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
2 Click to Load Molecule - (14E,24E)-8-[(2,6-Dimethylpiperidin-1-yl)methyl]-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

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Chemical : (14E,24E)-8-[(2,6-Dimethylpiperidin-1-yl)methyl]-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate