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Chemical : (14E,24E)-8-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-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 : 15299-47-5

MolName : (14E,24E)-8-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-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 : C46H55N3O12S

Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c(O)c3SCCc4nc(cccc5)c5[nH]4)=O)Oc1c(C)c(O)c2c(O)c3NC(C(C)=C/C=C/C1C)=O)OC)OC(C)=O)O)C1O

InChI : InChI=1S/C46H55N3O12S/c1-21-13-12-14-22(2)45(57)49-35-39(54)33-32(40(55)43(35)62-20-18-31-47-28-15-10-11-16-29(28)48-31)34-42(26(6)38(33)53)61-46(8,44(34)56)59-19-17-30(58-9)23(3)41(60-27(7)50)25(5)37(52)24(4)36(21)51/h10-17,19,21,23-25,30,36-37,41,51-55H

InChIK : QPJZHOHRGJSJTD-UHFFFAOYSA-N

CanonicalSyTyLFy : b0172be158127415

TotalMolweight : 874.018

Molweight : 874.018

MonoisotopicMass : 873.350647

CLogP : 6.6768

CLogS : -8.297

H Acceptors : 15

H Donors : 7

TotalSurfaceArea : 643.48

Relative PSA : 0.30853

PolarSurfaceArea : 255.29

Druglikeness : 6.1356

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.37097

Molecula Flexibility : 0.36881

Molecular Complexity : 1.0606

Fragments : 1

Non HAtoms : 62

NonCHAtoms : 16

Electronegative Atoms : 16

StereoCenters : 9

Rotatable Bond : 7

Rings Closures : 6

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 19

Sp3Atoms : 30

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
100009-23-2	none	none	high	C17H22	226.362	-9.7346
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
100-09-4	none	none	none	C8H8O3	152.149	-1.597
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100-44-7	high	high	none	C7H7Cl	126.586	-2.365
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
100-52-7	high	high	high	C7H6O	106.124	-4.225
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
1000-63-1	none	none	high	C8H18O	130.23	-19.78
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
100-62-9	low	none	none	C7H7N	105.14	-1.1924
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
100-18-5	none	none	none	C12H18	162.275	-2.5088
100-97-0	high	high	high	C6H12N4	140.189	1.5849
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100-46-9	none	none	none	C7H9N	107.155	-2.0712
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
100-86-7	none	none	none	C10H14O	150.22	-2.4187
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955

1 Click to Load Molecule - (14E,24E)-8-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-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-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-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-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-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