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Home> Hot Product Listed R   > RB2
72559-06-9 structure

RB2

CAS No.:72559-06-9
Molecular Weight:847.019
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChkey
ATEBXHFBFRCZMA-VXTBVIBXSA-N
Canonical Smiles
CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C
Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=
O)O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]
1O)C)O)C)OC(=O)C)C)OC)C)/C
Properties
Melting Point
169-171°C
Refractive Index
1.623
Safety and Handling
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 72559-06-9 EC: RB2 ·ECHA C&L Inventory for CAS: CAS: 72559-06-9 EC: RB2
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:847.019g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:846.442
  • Monoisotopic Mass:846.442
  • Complexity:1870
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:206A^2
  • Heavy Atom Count:61
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAASIAAAA8QIAAAAAAAEABAAAAHgAQCAAADRzhmAYDDoPABgCo A6XyXAKCCAAkIAAIiAHsCNicNzaG9T+meWCl9BeMucf4//7u4AADCAAYAADAAAYQADAAAAAAAAAA AA==
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