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
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
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1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ