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Chemical : (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-({[(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dinonanoate

Casrn : 251362-87-5

MolName : (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-({[(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dinonanoate

MolecularFormula : C47H68O11

Smiles : CCCCCCCCC(O[C@H]([C@@H](C)[C@]([C@@H]1C=C(C)C2=O)([C@H]([C@@H]3C4(C)C)C=C(COC(Cc(cc5)cc(OC)c5O)=O)C[C@]12O)O)[C@]34OC(CCCCCCCC)=O)=O

InChI : InChI=1S/C47H68O11/c1-8-10-12-14-16-18-20-38(49)57-43-31(4)46(54)34(41-44(5,6)47(41,43)58-39(50)21-19-17-15-13-11-9-2)25-33(28-45(53)37(46)24-30(3)42(45)52)29-56-40(51)27-32-22-23-35(48)36(26-32)55-7/h22-26,31,34,37,41,43,48,53-54H,8-21,27-29H2,1-7H3/t31-

InChIK : FNUXVHZLPOXMCA-BBVZNPCMSA-N

CanonicalSyTyLFy : 46977f43b2bfb86f

TotalMolweight : 809.046

Molweight : 809.046

MonoisotopicMass : 808.476165

CLogP : 8.8981

CLogS : -7.73

H Acceptors : 11

H Donors : 3

TotalSurfaceArea : 622.61

Relative PSA : 0.21114

PolarSurfaceArea : 165.89

Druglikeness : -24.215

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.43103

Molecula Flexibility : 0.42739

Molecular Complexity : 1.089

Fragments : 1

Non HAtoms : 58

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 8

Rotatable Bond : 24

Rings Closures : 5

Small Rings : 6

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 40

Symmetricatoms : 1

StereoCon : this enantiomer

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
100-92-5	none	none	none	C11H17N	163.263	1.1672
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187
100-99-2	none	none	low	C12H27Al	198.328	-22.009
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
100-46-9	none	none	none	C7H9N	107.155	-2.0712
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866
100-39-0	high	high	none	C7H7Br	171.037	-7.8241
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
100-47-0	high	none	high	C7H5N	103.124	-6.0498
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
100-09-4	none	none	none	C8H8O3	152.149	-1.597
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1

1 Click to Load Molecule - (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-({[(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dinonanoate
2 Click to Load Molecule - (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-({[(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dinonanoate

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Chemical : (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-({[(4-hydroxy-3-methoxyphenyl)acetyl]oxy}methyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dinonanoate