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

CAS Number: 26987-97-3

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CC[C@@H]1[C@@H](C[C@H]2N(CC(CSCc3ccccc3)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.C39H52N2O5S

Molecular Weight

660.917

Drug-likeness

4.515

CAS

26987-97-3

InChI key

BJTSKFIJAVNFRC-LQKFQBRGSA-N

SMILES

CC[C@@H]1[C@@H](C[C@H]2N(CC(CSCc3ccccc3)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	26987-97-3
Molecule Name	1-(Benzylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
Molecular Formula	HCl.HCl.C39H52N2O5S
SMILES	CC[C@@H]1[C@@H](C[C@H]2N(CC(CSCc3ccccc3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl
InChI	InChI=1S/C39H52N2O5S.2ClH/c1-6-27-22-40-14-12-28-18-36(43-2)38(45-4)20-32(28)34(40)16-30(27)17-35-33-21-39(46-5)37(44-3)19-29(33)13-15-41(35)23-31(42)25-47-24-26-10-8-7-9-11-26;;/h7-11,18-21,27,30-31,34-35,42H,6,12-17,22-25H2,1-5H3;2*1H/t27-,30+,31?,34+,3
InChI Key	BJTSKFIJAVNFRC-LQKFQBRGSA-N
CanonicalSyTyLFy	26e997d4cee3ac41
TotalMolweight	733.839
Molecular Weight	660.917
MonoisotopicMass	660.359693
CLogP	6.6347
CLogS	-5.831
H Acceptors	7
H Donors	1
TotalSurfaceArea	511.88
Relative PSA	0.15177
PolarSurfaceArea	88.93
Drug-likeness	4.515
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.44681
Molecula Flexibility	0.41952
Molecular Complexity	0.9705
Fragments	3
Non HAtoms	47
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	5
Rotatable Bond	13
Rings Closures	6
Small Rings	6
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	29
Symmetricatoms	2
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ