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

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
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100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
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100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
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100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
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1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
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100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
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