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Chemical : (12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl acetate

Casrn : 72366-48-4

MolName : (12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl acetate

MolecularFormula : C42H56N2O12

Smiles : CCCN(C(C)N(c1c(c(c2c(C(C(C)(O3)O/C=C/C(C(C)C(C(C)C(C(C)C(C(C)/C=C/C=C4/C)O)O)OC(C)=O)OC)=O)c3c3C)c3O)O)C4=O)c1c2O

InChI : InChI=1S/C42H56N2O12/c1-12-17-43-25(8)44-32-31(43)36(49)28-29(37(32)50)35(48)24(7)39-30(28)40(51)42(10,56-39)54-18-16-27(53-11)21(4)38(55-26(9)45)23(6)34(47)22(5)33(46)19(2)14-13-15-20(3)41(44)52/h13-16,18-19,21-23,25,27,33-34,38,46-50H,12,17H2,1-11H3

InChIK : IYXVWKJNLRFRKP-UHFFFAOYSA-N

CanonicalSyTyLFy : da3c183875d30aef

TotalMolweight : 780.909

Molweight : 780.909

MonoisotopicMass : 780.383328

CLogP : 6.0644

CLogS : -7.636

H Acceptors : 14

H Donors : 5

TotalSurfaceArea : 575.96

Relative PSA : 0.26342

PolarSurfaceArea : 195.76

Druglikeness : 7.2675

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.33929

Molecula Flexibility : 0.31431

Molecular Complexity : 1.0878

Fragments : 1

Non HAtoms : 56

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 10

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 33

Amides : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-40-3	none	none	high	C8H12	108.183	-9.1684
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
100-99-2	none	none	low	C12H27Al	198.328	-22.009
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
100-68-5	none	none	none	C7H8S	124.207	-1.735
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100-52-7	high	high	high	C7H6O	106.124	-4.225
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
100-22-1	high	high	none	C10H16N2	164.251	0.40939
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
100-50-5	none	none	high	C7H10O	110.155	-9.6048
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100-71-0	none	none	none	C7H9N	107.155	-2.2725
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
100-70-9	none	none	none	C6H4N2	104.112	-6.0498

1 Click to Load Molecule - (12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl acetate
2 Click to Load Molecule - (12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl acetate

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Chemical : (12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl acetate