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Chemical : (12Z,14Z,24Z)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-(2-{N'-[3-(methylamino)propyl]carbamimidoyl}hydrazinyl)-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

Casrn : 34219-37-9

MolName : (12Z,14Z,24Z)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-(2-{N'-[3-(methylamino)propyl]carbamimidoyl}hydrazinyl)-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

MolecularFormula : C42H58N6O11

Smiles : CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NN/C(/N)=N/CCCNC)=C/C3=N/C(/C(/C)=C\C=C/C4C)=O)=O)Oc1c(C)c(O)c2C3=O)OC)OC(C)=O)O)C4O

InChI : InChI=1S/C42H58N6O11/c1-20-13-11-14-21(2)40(55)46-28-19-27(47-48-41(43)45-17-12-16-44-9)30-31(36(28)53)35(52)25(6)38-32(30)39(54)42(8,59-38)57-18-15-29(56-10)22(3)37(58-26(7)49)24(5)34(51)23(4)33(20)50/h11,13-15,18-20,22-24,29,33-34,37,44,47,50-52H,12,16-

InChIK : MKEPQUNZKXPEFN-UHFFFAOYSA-N

CanonicalSyTyLFy : 2677427006d14bcb

TotalMolweight : 822.954

Molweight : 822.954

MonoisotopicMass : 822.416359

CLogP : 2.5203

CLogS : -7.047

H Acceptors : 17

H Donors : 7

TotalSurfaceArea : 628.36

Relative PSA : 0.32486

PolarSurfaceArea : 252.72

Druglikeness : 7.9111

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.38983

Molecula Flexibility : 0.40777

Molecular Complexity : 1.0502

Fragments : 1

Non HAtoms : 59

NonCHAtoms : 17

Electronegative Atoms : 17

StereoCenters : 9

Rotatable Bond : 9

Rings Closures : 4

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 30

Amines : 1

AlkylAmines : 1

BasicNitrogens : 2

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653
100-81-2	none	none	none	C8H11N	121.182	-2.1005
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
100-51-6	high	high	high	C7H8O	108.14	-2.2456
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343
1000-87-9	none	none	none	C7H12	96.1723	-2.6557
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
100-49-2	none	none	none	C7H14O	114.187	-9.3679
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
100-69-6	none	none	none	C7H7N	105.14	-4.4598
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
1000-63-1	none	none	high	C8H18O	130.23	-19.78
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
100-86-7	none	none	none	C10H14O	150.22	-2.4187
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814

1 Click to Load Molecule - (12Z,14Z,24Z)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-(2-{N'-[3-(methylamino)propyl]carbamimidoyl}hydrazinyl)-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate
2 Click to Load Molecule - (12Z,14Z,24Z)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-(2-{N'-[3-(methylamino)propyl]carbamimidoyl}hydrazinyl)-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

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Chemical : (12Z,14Z,24Z)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-(2-{N'-[3-(methylamino)propyl]carbamimidoyl}hydrazinyl)-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate