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ZINC62022031 structure
ZINC62022031 structure

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
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

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 794.976g/mol
  • Molecular Formula: C17H25N3OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.2
  • Exact Mass: 794.44525677
  • Monoisotopic Mass: 794.44525677
  • Complexity: 1550
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 14
  • Topological Polar Surface Area: 233
  • Heavy Atom Count: 56
  • Defined Atom Stereocenter Count: 20
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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