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Chemical : (12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl acetate

Casrn : 38601-82-0

MolName : (12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl acetate

MolecularFormula : C49H57N2O12Br

Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(C)=O)c(C)n3Cc(cc3)ccc3Br)=O)Oc1c(C)c(O)c2c(O)c4NC(C(C)=C/C=C\C1C)=O)OC)OC(C)=O)O)C1O

InChI : InChI=1S/C49H57BrN2O12/c1-22-13-12-14-23(2)48(60)51-39-36-34(29(8)53)28(7)52(21-31-15-17-32(50)18-16-31)40(36)35-37(44(39)58)43(57)27(6)46-38(35)47(59)49(10,64-46)62-20-19-33(61-11)24(3)45(63-30(9)54)26(5)42(56)25(4)41(22)55/h12-20,22,24-26,33,41-42,45,55

InChIK : RGHYKKXXGPXPTJ-UHFFFAOYSA-N

CanonicalSyTyLFy : 1638a9a0adc16f57

TotalMolweight : 945.898

Molweight : 945.898

MonoisotopicMass : 944.309489

CLogP : 7.6413

CLogS : -9.747

H Acceptors : 14

H Donors : 5

TotalSurfaceArea : 667.65

Relative PSA : 0.24398

PolarSurfaceArea : 203.08

Druglikeness : 5.3704

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.32813

Molecula Flexibility : 0.32403

Molecular Complexity : 1.1018

Fragments : 1

Non HAtoms : 64

NonCHAtoms : 15

Electronegative Atoms : 15

StereoCenters : 9

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 19

Sp3Atoms : 29

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136
100-18-5	none	none	none	C12H18	162.275	-2.5088
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
100-49-2	none	none	none	C7H14O	114.187	-9.3679
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
100-52-7	high	high	high	C7H6O	106.124	-4.225
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
100-53-8	none	high	high	C7H8S	124.207	-6.3177
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548

1 Click to Load Molecule - (12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl acetate
2 Click to Load Molecule - (12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl acetate

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Chemical : (12E,22Z)-3-Acetyl-1-[(4-bromophenyl)methyl]-5,6,18,20-tetrahydroxy-14-methoxy-2,7,9,15,17,19,21,25-octamethyl-10,26-dioxo-9,10-dihydro-1H-9,4-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[5,4-g]indol-16-yl acetate