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W 341C (9CI)(CAS No. 110368-36-0)

W 341C (9CI) C47H80O16 (cas 110368-36-0) Molecular Structure

110368-36-0 Structure

Identification and Related Records

【Name】
W 341C (9CI)
【CAS Registry number】
110368-36-0
【Synonyms】
1,6-Dioxaspiro[4.5]decane,W 341C deriv.
Antibiotic W 341C
【Molecular Formula】
C47H80 O16 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C47H80O16/c1-13-55-43-41(54-12)26(5)34(61-46(43,51)28(7)44(48)49)20-30-21-35(53-11)27(6)47(60-30)25(4)19-38(62-47)42-37(58-39-17-16-31(52-10)29(8)56-39)22-36(59-42)32-14-15-33(57-32)40-23(2)18-24(3)45(9,50)63-40/h23-43,50-51H,13-22H2,1-12H3,(H,48,49)
【Canonical SMILES】
CCOC1C(C(C(OC1(C(C)C(=O)O)O)CC2CC(C(C3(O2)C(CC(O3)C4C(CC(O4)C5CCC(O5)C6C(CC(C(O6)(C)O)C)C)OC7CCC(C(O7)C)OC)C)C)OC)C)OC

Chemical and Physical Properties

【Density】
1.22g/cm3
【Boiling Point】
888.9°Cat760mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.541
【Flash Point】
247.8°C
【Computed Properties】
Molecular Weight:901.1285 [g/mol]
Molecular Formula:C47H80O16
XLogP3-AA:5.4
H-Bond Donor:3
H-Bond Acceptor:16
Rotatable Bond Count:14
Exact Mass:900.544637
MonoIsotopic Mass:900.544637
Topological Polar Surface Area:189
Heavy Atom Count:63
Formal Charge:0
Complexity:1520
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:24
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

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