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Chemical : (12Z,14E,24E)-9-Amino-8-(cyclopropylamino)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

Casrn : 66781-14-4

MolName : (12Z,14E,24E)-9-Amino-8-(cyclopropylamino)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate

MolecularFormula : C40H51N3O11

Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C1=O)Oc(c(C)c2O)c1c(C(N)=C(/C1=N/C(/C(/C)=C\C=C\C3C)=O)NC4CC4)c2C1=O)OC)OC(C)=O)O)C3O

InChI : InChI=1S/C40H51N3O11/c1-17-11-10-12-18(2)39(50)43-31-30(42-24-13-14-24)29(41)26-27(35(31)48)34(47)22(6)37-28(26)38(49)40(8,54-37)52-16-15-25(51-9)19(3)36(53-23(7)44)21(5)33(46)20(4)32(17)45/h10-12,15-17,19-21,24-25,32-33,36,42,45-47H,13-14,41H2,1-9H3

InChIK : RUEASYIDOFRPTQ-UHFFFAOYSA-N

CanonicalSyTyLFy : 9bb0d4e2b6a7c2e3

TotalMolweight : 749.855

Molweight : 749.855

MonoisotopicMass : 749.352362

CLogP : 3.6854

CLogS : -6.925

H Acceptors : 14

H Donors : 5

TotalSurfaceArea : 553.66

Relative PSA : 0.30651

PolarSurfaceArea : 216.3

Druglikeness : 6.0929

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.33333

Molecula Flexibility : 0.34361

Molecular Complexity : 1.0578

Fragments : 1

Non HAtoms : 54

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 9

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 29

Symmetricatoms : 1

BasicNitrogens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
100-68-5	none	none	none	C7H8S	124.207	-1.735
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100-69-6	none	none	none	C7H7N	105.14	-4.4598
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
1000-87-9	none	none	none	C7H12	96.1723	-2.6557
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
100-46-9	none	none	none	C7H9N	107.155	-2.0712
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926
100-40-3	none	none	high	C8H12	108.183	-9.1684
100-22-1	high	high	none	C10H16N2	164.251	0.40939
100-81-2	none	none	none	C8H11N	121.182	-2.1005
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
100-53-8	none	high	high	C7H8S	124.207	-6.3177
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712

1 Click to Load Molecule - (12Z,14E,24E)-9-Amino-8-(cyclopropylamino)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-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,14E,24E)-9-Amino-8-(cyclopropylamino)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-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,14E,24E)-9-Amino-8-(cyclopropylamino)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2,1-b]furan-21-yl acetate