(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-6-(2-hydroxyacetyl)-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicos-16-en-18-one

Update Time: 2025-04-25 16:31:57

	Common Name	(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-6-(2-hydroxyacetyl)-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicos-16-en-18-one	English Name	(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-6-(2-hydroxyacetyl)-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicos-16-en-18-one
	CAS NO.	N/A	Molecular Weight	434.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₄H₃₁FO₆	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-6-(2-hydroxyacetyl)-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicos-16-en-18-one

Molecular Formula	C24H31FO6
Molecular Weight	434.5
Exact Mass	434.21046687
LogP	1.30
Standard SMILES	CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C45OC5CC3(C)C2(C(=O)CO)O1
Canonical SMILES	CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C46C(O6)CC3(C2(O1)C(=O)CO)C)C)F)C
Isomeric SMILES	C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@]24[C@@H](O4)C[C@]5([C@H]3C[C@@H]6[C@]5(OC(O6)(C)C)C(=O)CO)C)F
Standard InChI Identifier	InChI=1S/C24H31FO6/c1-20(2)29-18-9-13-14-8-16(25)15-7-12(27)5-6-21(15,3)23(14)19(30-23)10-22(13,4)24(18,31-20)17(28)11-26/h7,13-14,16,18-19,26H,5-6,8-11H2,1-4H3/t13-,14-,16-,18+,19-,21-,22-,23+,24+/m0/s1
Standard InChI Key	BIFLXBYLEBZEJD-CHWIRLIISA-N
Compound Complexity	929.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：1 Rotatable Bond Count：2 Heavy Atom Count：31 Total Chiral Atom Count：9 Defined Chiral Atom Count：9 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：434.21046687