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

Casrn : 33778-33-5

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

MolecularFormula : C43H58N2O11

Smiles : CC(CC1)CCN1c(c1c(C(C(C)(O2)O/C=C\C(C(C)C(C(C)C(C(C)C(C(C)/C=C\C=C(\C)/C(N3)=O)O)O)OC(C)=O)OC)=O)c2c(C)c(O)c11)cc3c1O

InChI : InChI=1S/C43H58N2O11/c1-21-14-17-45(18-15-21)30-20-29-38(50)33-32(30)34-40(27(7)37(33)49)56-43(9,41(34)51)54-19-16-31(53-10)24(4)39(55-28(8)46)26(6)36(48)25(5)35(47)22(2)12-11-13-23(3)42(52)44-29/h11-13,16,19-22,24-26,31,35-36,39,47-50H,14-15,17-18H2,1-10

InChIK : JVFXLNQBKMPWSQ-UHFFFAOYSA-N

CanonicalSyTyLFy : 57f73c15907ba7fb

TotalMolweight : 778.937

Molweight : 778.937

MonoisotopicMass : 778.404063

CLogP : 6.2196

CLogS : -8.035

H Acceptors : 13

H Donors : 5

TotalSurfaceArea : 586.03

Relative PSA : 0.25004

PolarSurfaceArea : 184.32

Druglikeness : 7.9429

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.33929

Molecula Flexibility : 0.32699

Molecular Complexity : 1.0464

Fragments : 1

Non HAtoms : 56

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 9

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 33

Symmetricatoms : 2

Amides : 1

Amines : 1

Aromatic Amines : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
100-86-7	none	none	none	C10H14O	150.22	-2.4187
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
100-29-8	none	none	none	C8H9NO3	167.163	-8.928
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000-41-5	none	none	low	C10H18O	154.252	-9.05
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683
100-50-5	none	none	high	C7H10O	110.155	-9.6048
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
100-66-3	high	none	high	C7H8O	108.14	-2.0846
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
100-38-9	none	none	high	C6H15NS	133.258	0.17671
100-39-0	high	high	none	C7H7Br	171.037	-7.8241
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100-61-8	high	none	none	C7H9N	107.155	-0.23765
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078

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