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Home> Hot Product Listed H   > Holoptelin B
61276-17-3 structure

Holoptelin B

CAS No.:61276-17-3
Molecular Weight:624.58714
Molecular Formula:C12H11FO (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]
2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Properties
Density
0.99
Melting Point
232℃
Refractive Index
1.689
HS Code
29389090
Safety and Handling
Safety Statements
24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 61276-17-3 EC: Holoptelin B ·ECHA C&L Inventory for CAS: CAS: 61276-17-3 EC: Holoptelin B
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

Computational chemical data
  • Molecular Weight:624.58714g/mol
  • Molecular Formula:C12H11FO
  • Exact Mass:624.20542
  • Monoisotopic Mass:624.20542
  • Complexity:936
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:245
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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