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

Casrn : 21664-76-6

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

MolecularFormula : C44H57N3O12

Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4c(C(N(C)C)=O)c(C)n3C)=O)Oc1c(C)c(O)c2c(O)c4NC(C(C)=C/C=C\C1C)=O)OC)OC(C)=O)O)C1O

InChI : InChI=1S/C44H57N3O12/c1-19-15-14-16-20(2)42(54)45-33-30-28(43(55)46(10)11)25(7)47(12)34(30)29-31(38(33)52)37(51)24(6)40-32(29)41(53)44(9,59-40)57-18-17-27(56-13)21(3)39(58-26(8)48)23(5)36(50)22(4)35(19)49/h14-19,21-23,27,35-36,39,49-52H,1-13H3,(H,45,54)

InChIK : QZWJEJHMZMPGPH-UHFFFAOYSA-N

CanonicalSyTyLFy : 5a322f6a030ebcd0

TotalMolweight : 819.946

Molweight : 819.946

MonoisotopicMass : 819.394227

CLogP : 5.3927

CLogS : -7.082

H Acceptors : 15

H Donors : 5

TotalSurfaceArea : 610.32

Relative PSA : 0.27271

PolarSurfaceArea : 206.32

Druglikeness : 8.639

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.32203

Molecula Flexibility : 0.32512

Molecular Complexity : 1.1008

Fragments : 1

Non HAtoms : 59

NonCHAtoms : 15

Electronegative Atoms : 15

StereoCenters : 9

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 13

Sp3Atoms : 30

Symmetricatoms : 1

Amides : 2

Aromatic Nitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052
100-69-6	none	none	none	C7H7N	105.14	-4.4598
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
100-65-2	high	none	none	C6H7NO	109.128	-1.548
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100-39-0	high	high	none	C7H7Br	171.037	-7.8241
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76
100-76-5	none	none	high	C7H13N	111.187	3.5517
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100-99-2	none	none	low	C12H27Al	198.328	-22.009
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
100-62-9	low	none	none	C7H7N	105.14	-1.1924
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
100021-05-4	none	none	none	C21H28O2	312.451	0.95307
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907

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