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Chemical : (1bs,4s,7ar,7br,8r,9r)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-4,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)dodecanoate

Casrn : 1-1-6296

MolName : (1bs,4s,7ar,7br,8r,9r)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-4,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)dodecanoate

MolecularFormula : C48H66N2O11S

Smiles : C[C@H]([C@H](C1(C(C)(C)C1[C@@H]1C=C(COC(C)=O)[C@H](C([C@H]2C=C3C)C3=O)O)OC(C)=O)OC(CCCCCCCCCCCNS(c(c3ccc4)cccc3c4N(C)C)(=O)=O)=O)[C@]12O

InChI : InChI=1S/C48H66N2O11S/c1-29-26-36-41(42(29)54)43(55)33(28-59-31(3)51)27-37-44-46(5,6)48(44,61-32(4)52)45(30(2)47(36,37)56)60-40(53)24-16-14-12-10-9-11-13-15-17-25-49-62(57,58)39-23-19-20-34-35(39)21-18-22-38(34)50(7)8/h18-23,26-27,30,36-37,41,43-45,49,55-

InChIK : CIBJUFUBRNRNTF-JNSJGZTPSA-N

CanonicalSyTyLFy : a7debc5b67fb5012

TotalMolweight : 879.121

Molweight : 879.121

MonoisotopicMass : 878.438733

CLogP : 7.3305

CLogS : -7.971

H Acceptors : 13

H Donors : 3

TotalSurfaceArea : 649.25

Relative PSA : 0.23404

PolarSurfaceArea : 194.22

Druglikeness : -15.175

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.4361

Molecular Complexity : 1.0826

Fragments : 1

Non HAtoms : 62

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 9

Rotatable Bond : 21

Rings Closures : 6

Small Rings : 7

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 37

Symmetricatoms : 3

Amides : 1

Amines : 1

Aromatic Amines : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-99-2	none	none	low	C12H27Al	198.328	-22.009
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100-53-8	none	high	high	C7H8S	124.207	-6.3177
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
100-10-7	none	high	high	C9H11NO	149.192	-1.8715
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
100-38-9	none	none	high	C6H15NS	133.258	0.17671
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100-13-0	none	none	low	C8H7NO2	149.149	-10.212
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137
100-76-5	none	none	high	C7H13N	111.187	3.5517

1 Click to Load Molecule - (1bs,4s,7ar,7br,8r,9r)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-4,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)dodecanoate
2 Click to Load Molecule - (1bs,4s,7ar,7br,8r,9r)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-4,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)dodecanoate

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Chemical : (1bs,4s,7ar,7br,8r,9r)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-4,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)dodecanoate