Ketcher 11211911022D 1 1.00000 0.00000 0 33 37 0 1 0 999 V2000 18.8126 -21.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6025 -18.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7611 -19.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2711 -19.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4182 -19.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1240 -19.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5220 -19.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1240 -18.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0045 -17.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5141 -20.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8968 -18.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2870 -20.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4182 -18.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2711 -17.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0045 -19.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4025 -21.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5928 -21.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8968 -19.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6092 -19.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2114 -16.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2889 -19.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6475 -17.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5296 -18.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6675 -20.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2248 -16.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6757 -19.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7534 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1038 -22.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0886 -22.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 -16.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8467 -15.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5859 -16.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1180 -17.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 6 0 0 2 27 1 0 0 0 3 27 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 4 21 1 1 0 0 5 7 1 0 0 0 5 13 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 7 10 1 0 0 0 7 19 1 0 0 0 7 23 1 1 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 33 1 1 0 0 9 11 1 0 0 0 9 20 1 0 0 0 10 16 1 0 0 0 10 17 1 0 0 0 11 18 1 0 0 0 11 22 1 0 0 0 11 27 1 1 0 0 12 16 1 0 0 0 13 14 1 0 0 0 15 18 1 0 0 0 17 24 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 26 1 0 0 0 20 25 1 0 0 0 20 30 1 6 0 0 22 25 1 0 0 0 24 26 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 M END > CHEBI:145455 > (1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid > 2 > C29H46O3 > 442.684 > 442.34470 > 0 > O[C@H]1C(C2[C@@](C3[C@](C4[C@@](C5[C@@](CC4)(CC[C@H]5C(C)=C)C(O)=O)(CC3)[H])(CC2)C)(CC1)C)(C)C > InChI=1S/C29H46O3/c1-17(2)18-9-15-29(25(31)32)16-10-20-19(24(18)29)7-8-22-27(20,5)13-11-21-26(3,4)23(30)12-14-28(21,22)6/h18-24,30H,1,7-16H2,2-6H3,(H,31,32)/t18-,19-,20?,21?,22?,23+,24?,27-,28-,29-/m0/s1 > KGUHFCVSCDQVEU-VXZDKHNRSA-N $$$$