Mrv1652305312218012D 37 40 0 0 1 0 999 V2000 6.4214 -0.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 -1.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1358 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7069 -2.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2348 -2.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 -0.2135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9368 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5778 -0.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4691 4.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 4.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 3.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 2.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 1.9688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2339 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 1.1842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8749 1.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.3850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9763 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 1 0 0 0 9 6 1 1 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 1 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 9 33 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 1 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > NP0137632 > NP-MRD > [H][C@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C > InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-24,26,29H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,26-,27-,28+/m0/s1 > LTLKHSBYMNKWPF-WSDDEMAPSA-N > C28H46O2 > 414.674 > 414.349780721 > 2 > 76 > 52.111664361387774 > 1 > 1 > 0 > 0 > (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one > 6.836402730000001 > 0 > 4 > 0 > 18.2707459230914 > 17.38833010663574 > -1.3680983533849065 > 37.3 > 125.80909999999997 > 5 > 0 > (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one > 1 > NP0137632 > 3-beta-Hydroxyergost-5-en-7-one $$$$