1865-56-1
(3S,8R,9S,10R,13S,14S)-17-CHLORO-16-FORMYL-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE
Name(3S,8R,9S,10R,13S,14S)-17-CHLORO-16-FORMYL-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE
1Identification
【Name】
(3S,8R,9S,10R,13S,14S)-17-CHLORO-16-FORMYL-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE
【CAS】
【MDL】
MFCD16039232
【English Synonyms】
(10R,13S)-17-CHLORO-16-FORMYL- 10,13-DIMETHYL-2,3,4,7,8,9,10, 11,12,13,14,15-DODECAHYDRO- 1H-
(3S,8R,9S,10R,13S,14S)-17-CHLORO-16-FORMYL-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE
【Formula】
C22 H29 Cl O3
【MolWeight】
376.921
【Inchi】
InChI=1S/C22H29ClO3/c1-13(25)26-16-6-8-21(2)15(11-16)4-5-17-18(21)7-9-22(3)19(17)10-14(12-24)20(22)23/h4,10,12,16-20H,5-9,11H2,1-3H3/t16-,17+,18-,19-,20?,21-,22-/m0/s1
【InChIKey】
InChIKey=ZISANFSHECBFFD-SBQOJLCYSA-N
【SMILES】
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C=C(C4Cl)C=O)C)C
【MOL File】
(3S,8R,9S,10R,13S,14….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(3S,8R,9S,10R,13S,14S)-17-CHLORO-16-FORMYL-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE.cml