Magnesium 2-[(4-O-hexopyranuronosylhexopyranuronosyl)oxy]-11-oxoolean-12-en-29-oate methoxide (3/1/3)

CAS Number: 134771-72-5

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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.C[O-].C[O-].C[O-].[Mg+2].[Mg+2].[Mg+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.Mg.Mg.C42H59O16.CH3O.CH3O.CH3O

Molecular Weight

819.914

Drug-likeness

-3.7075

CAS

134771-72-5

InChI key

MHGVDLIOHXBHMM-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.C[O-].C[O-].C[O-].[Mg+2].[Mg+2].[Mg+2]

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	134771-72-5
Molecule Name	Magnesium 2-[(4-O-hexopyranuronosylhexopyranuronosyl)oxy]-11-oxoolean-12-en-29-oate methoxide (3/1/3)
Molecular Formula	Mg.Mg.Mg.C42H59O16.CH3O.CH3O.CH3O
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.C[O-].C[O-].C[O-].[Mg+2].[Mg+2].[Mg+2]
InChI	InChI=1S/C42H62O16.3CH3O.3Mg/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;3*1-2;;;/h14,18,20,22-31,34-35,44-48H,8
InChI Key	MHGVDLIOHXBHMM-UHFFFAOYSA-K
CanonicalSyTyLFy	4e47d0bb23e73be2
TotalMolweight	985.931
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	7
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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100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
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100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
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1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
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100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
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