Potassium sodium 2-[(4-O-hexopyranuronosylhexopyranuronosyl)oxy]-11-oxoolean-12-en-29-oate (2/1/1)

CAS Number: 134885-73-7

Structure Viewer

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CC(C)(CC(C1)OC(C(C(C2OC(C(C(C3O)O)O)OC3C([O-])=O)O)O)OC2C([O-])=O)C(CCC2(C)C(C)(CCC(C)(CC3)C4CC3(C)C([O-])=O)C4=C3)C1(C)C2C3=O.[Na+].[K+].[K+]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

K.K.Na.C42H59O16

Molecular Weight

819.914

Drug-likeness

-3.7075

CAS

134885-73-7

InChI key

KJZHQWWAMWKRJG-UHFFFAOYSA-K

SMILES

CC(C)(CC(C1)OC(C(C(C2OC(C(C(C3O)O)O)OC3C([O-])=O)O)O)OC2C([O-])=O)C(CCC2(C)C(C)(CCC(C)(CC3)C4CC3(C)C([O-])=O)C4=C3)C1(C)C2C3=O.[Na+].[K+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	134885-73-7
Molecule Name	Potassium sodium 2-[(4-O-hexopyranuronosylhexopyranuronosyl)oxy]-11-oxoolean-12-en-29-oate (2/1/1)
Molecular Formula	K.K.Na.C42H59O16
SMILES	CC(C)(CC(C1)OC(C(C(C2OC(C(C(C3O)O)O)OC3C([O-])=O)O)O)OC2C([O-])=O)C(CCC2(C)C(C)(CCC(C)(CC3)C4CC3(C)C([O-])=O)C4=C3)C1(C)C2C3=O.[Na+].[K+].[K+]
InChI	InChI=1S/C42H62O16.2K.Na/c1-37(2)15-18(55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50)16-40(5)22(37)8-9-42(7)31(40)21(43)14-19-20-17-39(4,36(53)54)11-10-38(20,3)12-13-41(19,42)6;;;/h14,18,20,22-31,34-35,44-48H,8-13,15-17H
InChI Key	KJZHQWWAMWKRJG-UHFFFAOYSA-K
CanonicalSyTyLFy	4e47d0bb23e73be2
TotalMolweight	921.1
Molecular Weight	819.914
MonoisotopicMass	819.380315
CLogP	-5.2455
CLogS	-5.144
H Acceptors	16
H Donors	5
TotalSurfaceArea	556.17
Relative PSA	0.3605
PolarSurfaceArea	275.53
Drug-likeness	-3.7075
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.39655
Molecula Flexibility	0.44446
Molecular Complexity	1.053
Fragments	4
Non HAtoms	58
NonCHAtoms	16
Electronegative Atoms	16
StereoCenters	19
Rotatable Bond	7
Rings Closures	7
Small Rings	7
Sp3Atoms	48
Symmetricatoms	1
AcidicOxygens	3
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ