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Chemical : (12Z,14Z,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-[(1E)-3-oxobut-1-en-1-yl]-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

Casrn : 38129-02-1

MolName : (12Z,14Z,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-[(1E)-3-oxobut-1-en-1-yl]-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

MolecularFormula : C41H51NO13

Smiles : CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2c(O)c3/C=C/C(C)=O)=O)Oc1c(C)c(O)c2c(O)c3NC(/C(/C)=C\C=C/C1C)=O)OC)OC(C)=O)O)C1O

InChI : InChI=1S/C41H51NO13/c1-18-12-11-13-19(2)40(51)42-31-26(15-14-20(3)43)35(48)28-29(36(31)49)34(47)24(7)38-30(28)39(50)41(9,55-38)53-17-16-27(52-10)21(4)37(54-25(8)44)23(6)33(46)22(5)32(18)45/h11-18,21-23,27,32-33,37,45-49H,1-10H3,(H,42,51)

InChIK : HHHWRGJIAIQAHF-UHFFFAOYSA-N

CanonicalSyTyLFy : d7d8cb26f434a46f

TotalMolweight : 765.85

Molweight : 765.85

MonoisotopicMass : 765.336044

CLogP : 5.2636

CLogS : -7.417

H Acceptors : 14

H Donors : 6

TotalSurfaceArea : 572.29

Relative PSA : 0.29551

PolarSurfaceArea : 218.38

Druglikeness : 2.7131

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.34545

Molecula Flexibility : 0.35033

Molecular Complexity : 1.0534

Fragments : 1

Non HAtoms : 55

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 28

Amides : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
100-47-0	high	none	high	C7H5N	103.124	-6.0498
100-50-5	none	none	high	C7H10O	110.155	-9.6048
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
100-61-8	high	none	none	C7H9N	107.155	-0.23765
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100-81-2	none	none	none	C8H11N	121.182	-2.1005
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
100-51-6	high	high	high	C7H8O	108.14	-2.2456
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100-97-0	high	high	high	C6H12N4	140.189	1.5849
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100-41-4	high	high	high	C8H10	106.167	-2.68
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962
100-83-4	high	none	low	C7H6O2	122.123	-4.1407
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
100-18-5	none	none	none	C12H18	162.275	-2.5088
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858

1 Click to Load Molecule - (12Z,14Z,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-[(1E)-3-oxobut-1-en-1-yl]-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
2 Click to Load Molecule - (12Z,14Z,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-[(1E)-3-oxobut-1-en-1-yl]-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

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Chemical : (12Z,14Z,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-[(1E)-3-oxobut-1-en-1-yl]-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate