ZINC62022031

Iupac Name：10-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

CAS No.: 167875-39-0

Molecular Weight：794.976

Modify Date.: 2021-08-10 18:22

Request For Quotation

1. Names and Identifiers

1.1 Name: ZINC62022031
1.2 Synonyms: (4-(2-(1h-pyrazol-1-yl)ethyl)piperazin-1-yl)(benzo[c][1,2,5]thiadiazol-5-yl)methanone AKOS024530351 F6057-0225 MCULE-1430334385 MOLPORT-009-750-580 VU0530606-1

1.3 CAS No.: 167875-39-0

1.4 CID: 91895455

1.5 Molecular Formula: C₁₇H₂₅N₃OS (isomer)

1.6 Inchi: InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)33(21(3)53-34)56-35-31(47)29(45)28(44)23(18-43)54-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1

1.7 InChkey: IIIOQVDDEWZCEQ-WJMBNSPDSA-N

1.8 Canonical Smiles: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O

1.9 Isomers Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O

2. Properties

3.1 Precise Quality: 794.44500

3.1 PSA: 232.90000

3.1 logP: 2.83020

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available