1-(tert-Butylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)

CAS Number: 28716-60-1

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CC[C@@H]1[C@@H](C[C@H]2N(CC(CSC(C)(C)C)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: high Irritant: high

Formula

HCl.HCl.C36H54N2O5S

Molecular Weight

626.9

Drug-likeness

-6.6668

CAS

28716-60-1

InChI key

WMNJQLKWAUAMPN-NPELUBOFSA-N

SMILES

CC[C@@H]1[C@@H](C[C@H]2N(CC(CSC(C)(C)C)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	28716-60-1
Molecule Name	1-(tert-Butylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
Molecular Formula	HCl.HCl.C36H54N2O5S
SMILES	CC[C@@H]1[C@@H](C[C@H]2N(CC(CSC(C)(C)C)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl
InChI	InChI=1S/C36H54N2O5S.2ClH/c1-9-23-20-37-12-10-24-16-32(40-5)34(42-7)18-28(24)30(37)14-26(23)15-31-29-19-35(43-8)33(41-6)17-25(29)11-13-38(31)21-27(39)22-44-36(2,3)4;;/h16-19,23,26-27,30-31,39H,9-15,20-22H2,1-8H3;2*1H/t23-,26+,27?,30+,31+;;/m0../s1
InChI Key	WMNJQLKWAUAMPN-NPELUBOFSA-N
CanonicalSyTyLFy	a0bfdad983f443d8
TotalMolweight	699.822
Molecular Weight	626.9
MonoisotopicMass	626.375343
CLogP	6.4396
CLogS	-4.86
H Acceptors	7
H Donors	1
TotalSurfaceArea	485.55
Relative PSA	0.16
PolarSurfaceArea	88.93
Drug-likeness	-6.6668
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.40909
Molecula Flexibility	0.3966
Molecular Complexity	0.96872
Fragments	3
Non HAtoms	44
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	5
Rotatable Bond	12
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	32
Symmetricatoms	2
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	unknown chirality

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
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