Showing NP-Card for voacandimine C (NP0042207)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:55:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:17:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042207 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | voacandimine C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | voacandimine C is found in Voacanga africana. It was first documented in 2013 (Kitajima, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042207 (voacandimine C)Mrv1652306212101553D 101111 0 0 0 0 999 V2000 -8.5815 -5.4377 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -5.1127 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -4.8042 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 -4.8197 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -4.4496 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -4.6240 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -4.9324 2.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -4.3772 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -4.3114 5.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -3.6999 6.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -3.1833 5.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -3.2787 4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -3.8829 3.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -4.2222 2.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0920 -5.4290 1.8793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8175 -4.8225 1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3934 -3.8900 0.3639 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4845 -2.9903 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2710 -2.0614 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.3394 -2.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4334 -0.2328 -1.7603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2756 0.3533 -2.9097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1110 1.3940 -2.3364 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1773 1.9175 -3.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6774 3.0386 -2.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3832 3.6440 -1.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5683 4.0357 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 3.2256 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 3.5653 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 2.8254 3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 4.7732 2.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 5.1237 3.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.9486 0.5407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5004 2.1347 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6361 3.1215 -0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7153 2.7107 -1.3779 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4523 1.3541 -1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.8752 -0.9972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3128 2.5618 -1.9119 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9100 5.3749 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 5.9857 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 7.3276 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 7.7076 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 6.7460 -3.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 5.3847 -3.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 5.0179 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -1.9035 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.5511 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2629 -1.4259 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4199 -0.8273 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5506 -1.6822 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -3.7025 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4554 -3.1516 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6287 -6.3291 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0981 -5.6539 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0808 -4.5909 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -5.0869 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -4.7107 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -3.6244 7.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -2.7160 6.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -2.9043 4.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -5.9537 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -6.1695 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -5.5820 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -4.3211 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -3.5842 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -2.3993 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -2.0809 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.9130 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.6929 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.7347 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -0.4414 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.1792 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.3062 -4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.6139 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 3.7528 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 6.1011 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 5.2008 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 4.3949 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.6383 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 1.1392 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 4.1768 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.9862 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 2.7776 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 3.3268 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.4550 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.8742 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 5.8684 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 8.0708 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 8.7606 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 7.0680 -4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 4.6463 -4.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -1.2674 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -1.7955 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.6061 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -0.6577 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 0.1328 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 -1.3512 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -3.2790 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.4259 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -2.3464 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 1 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 48 52 1 0 0 0 0 8 13 2 0 0 0 0 22 21 1 0 0 0 0 5 52 1 0 0 0 0 23 22 1 0 0 0 0 34 38 1 0 0 0 0 38 21 1 0 0 0 0 34 39 1 0 0 0 0 13 12 1 0 0 0 0 6 14 1 0 0 0 0 12 11 2 0 0 0 0 34 33 1 1 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 27 26 1 0 0 0 0 14 13 1 0 0 0 0 11 10 1 0 0 0 0 26 46 1 0 0 0 0 41 40 1 0 0 0 0 40 27 1 0 0 0 0 26 39 1 0 0 0 0 8 7 1 0 0 0 0 10 9 2 0 0 0 0 9 8 1 0 0 0 0 14 53 1 0 0 0 0 48 49 1 1 0 0 0 39 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 6 0 0 0 48 47 1 0 0 0 0 49 50 1 0 0 0 0 41 46 2 0 0 0 0 47 19 2 0 0 0 0 46 45 1 0 0 0 0 53101 1 1 0 0 0 45 44 2 0 0 0 0 19 18 1 0 0 0 0 44 43 1 0 0 0 0 50 51 1 0 0 0 0 43 42 2 0 0 0 0 42 41 1 0 0 0 0 6 7 1 0 0 0 0 28 29 1 0 0 0 0 48 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 53 17 1 0 0 0 0 31 32 1 0 0 0 0 6 5 2 0 0 0 0 34 35 1 0 0 0 0 17 16 1 0 0 0 0 35 36 1 0 0 0 0 5 3 1 0 0 0 0 39 87 1 6 0 0 0 16 15 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 21 20 1 0 0 0 0 3 4 2 0 0 0 0 2 1 1 0 0 0 0 47 93 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 52 99 1 0 0 0 0 52100 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 12 61 1 0 0 0 0 11 60 1 0 0 0 0 10 59 1 0 0 0 0 9 58 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 51 98 1 0 0 0 0 7 57 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 1 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 38 86 1 1 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 40 88 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 45 92 1 0 0 0 0 44 91 1 0 0 0 0 43 90 1 0 0 0 0 42 89 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 M END 3D MOL for NP0042207 (voacandimine C)RDKit 3D 101111 0 0 0 0 0 0 0 0999 V2000 -8.5815 -5.4377 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -5.1127 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -4.8042 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 -4.8197 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -4.4496 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -4.6240 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -4.9324 2.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -4.3772 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -4.3114 5.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -3.6999 6.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -3.1833 5.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -3.2787 4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -3.8829 3.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -4.2222 2.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0920 -5.4290 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -4.8225 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -3.8900 0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -2.9903 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -2.0614 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.3394 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.2328 -1.7603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2756 0.3533 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.3940 -2.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 1.9175 -3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 3.0386 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 3.6440 -1.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5683 4.0357 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 3.2256 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 3.5653 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 2.8254 3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 4.7732 2.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 5.1237 3.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.9486 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 2.1347 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6361 3.1215 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 2.7107 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 1.3541 -1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.8752 -0.9972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3128 2.5618 -1.9119 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9100 5.3749 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 5.9857 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 7.3276 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 7.7076 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 6.7460 -3.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 5.3847 -3.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 5.0179 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -1.9035 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.5511 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2629 -1.4259 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -0.8273 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -1.6822 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -3.7025 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -3.1516 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6287 -6.3291 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0981 -5.6539 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0808 -4.5909 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -5.0869 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -4.7107 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -3.6244 7.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -2.7160 6.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -2.9043 4.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -5.9537 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -6.1695 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -5.5820 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -4.3211 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -3.5842 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -2.3993 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -2.0809 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.9130 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.6929 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.7347 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -0.4414 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.1792 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.3062 -4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.6139 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 3.7528 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 6.1011 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 5.2008 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 4.3949 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.6383 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 1.1392 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 4.1768 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.9862 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 2.7776 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 3.3268 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.4550 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.8742 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 5.8684 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 8.0708 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 8.7606 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 7.0680 -4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 4.6463 -4.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -1.2674 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -1.7955 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.6061 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -0.6577 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 0.1328 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 -1.3512 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -3.2790 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.4259 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -2.3464 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 1 3 2 1 0 17 18 1 0 19 20 1 0 48 52 1 0 8 13 2 0 22 21 1 0 5 52 1 0 23 22 1 0 34 38 1 0 38 21 1 0 34 39 1 0 13 12 1 0 6 14 1 0 12 11 2 0 34 33 1 1 27 28 2 0 28 33 1 0 27 26 1 0 14 13 1 0 11 10 1 0 26 46 1 0 41 40 1 0 40 27 1 0 26 39 1 0 8 7 1 0 10 9 2 0 9 8 1 0 14 53 1 0 48 49 1 1 39 23 1 0 23 24 1 0 24 25 1 0 26 25 1 6 48 47 1 0 49 50 1 0 41 46 2 0 47 19 2 0 46 45 1 0 53101 1 1 45 44 2 0 19 18 1 0 44 43 1 0 50 51 1 0 43 42 2 0 42 41 1 0 6 7 1 0 28 29 1 0 48 53 1 0 29 30 2 0 29 31 1 0 53 17 1 0 31 32 1 0 6 5 2 0 34 35 1 0 17 16 1 0 35 36 1 0 5 3 1 0 39 87 1 6 16 15 1 0 38 37 1 0 37 36 1 0 21 20 1 0 3 4 2 0 2 1 1 0 47 93 1 0 18 66 1 0 18 67 1 0 52 99 1 0 52100 1 0 16 64 1 0 16 65 1 0 15 62 1 0 15 63 1 0 12 61 1 0 11 60 1 0 10 59 1 0 9 58 1 0 49 94 1 0 49 95 1 0 50 96 1 0 50 97 1 0 51 98 1 0 7 57 1 0 20 68 1 0 20 69 1 0 21 70 1 1 22 71 1 0 22 72 1 0 38 86 1 1 33 80 1 0 33 81 1 0 40 88 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 45 92 1 0 44 91 1 0 43 90 1 0 42 89 1 0 32 77 1 0 32 78 1 0 32 79 1 0 35 82 1 0 35 83 1 0 36 84 1 0 36 85 1 0 1 54 1 0 1 55 1 0 1 56 1 0 M END 3D SDF for NP0042207 (voacandimine C)Mrv1652306212101553D 101111 0 0 0 0 999 V2000 -8.5815 -5.4377 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -5.1127 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -4.8042 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 -4.8197 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -4.4496 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -4.6240 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -4.9324 2.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -4.3772 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -4.3114 5.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -3.6999 6.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -3.1833 5.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -3.2787 4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -3.8829 3.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -4.2222 2.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0920 -5.4290 1.8793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8175 -4.8225 1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3934 -3.8900 0.3639 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4845 -2.9903 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2710 -2.0614 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.3394 -2.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4334 -0.2328 -1.7603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2756 0.3533 -2.9097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1110 1.3940 -2.3364 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1773 1.9175 -3.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6774 3.0386 -2.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3832 3.6440 -1.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5683 4.0357 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 3.2256 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 3.5653 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 2.8254 3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 4.7732 2.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 5.1237 3.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.9486 0.5407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5004 2.1347 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6361 3.1215 -0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7153 2.7107 -1.3779 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4523 1.3541 -1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.8752 -0.9972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3128 2.5618 -1.9119 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9100 5.3749 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 5.9857 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 7.3276 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 7.7076 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 6.7460 -3.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 5.3847 -3.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 5.0179 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -1.9035 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.5511 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2629 -1.4259 0.7254 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4199 -0.8273 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5506 -1.6822 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -3.7025 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4554 -3.1516 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6287 -6.3291 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0981 -5.6539 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0808 -4.5909 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -5.0869 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -4.7107 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -3.6244 7.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -2.7160 6.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -2.9043 4.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -5.9537 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -6.1695 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -5.5820 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -4.3211 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -3.5842 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -2.3993 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -2.0809 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.9130 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.6929 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.7347 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -0.4414 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.1792 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.3062 -4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.6139 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 3.7528 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 6.1011 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 5.2008 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 4.3949 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.6383 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 1.1392 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 4.1768 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.9862 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 2.7776 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 3.3268 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.4550 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.8742 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 5.8684 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 8.0708 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 8.7606 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 7.0680 -4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 4.6463 -4.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -1.2674 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -1.7955 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.6061 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -0.6577 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 0.1328 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 -1.3512 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -3.2790 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.4259 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -2.3464 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 1 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 48 52 1 0 0 0 0 8 13 2 0 0 0 0 22 21 1 0 0 0 0 5 52 1 0 0 0 0 23 22 1 0 0 0 0 34 38 1 0 0 0 0 38 21 1 0 0 0 0 34 39 1 0 0 0 0 13 12 1 0 0 0 0 6 14 1 0 0 0 0 12 11 2 0 0 0 0 34 33 1 1 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 27 26 1 0 0 0 0 14 13 1 0 0 0 0 11 10 1 0 0 0 0 26 46 1 0 0 0 0 41 40 1 0 0 0 0 40 27 1 0 0 0 0 26 39 1 0 0 0 0 8 7 1 0 0 0 0 10 9 2 0 0 0 0 9 8 1 0 0 0 0 14 53 1 0 0 0 0 48 49 1 1 0 0 0 39 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 6 0 0 0 48 47 1 0 0 0 0 49 50 1 0 0 0 0 41 46 2 0 0 0 0 47 19 2 0 0 0 0 46 45 1 0 0 0 0 53101 1 1 0 0 0 45 44 2 0 0 0 0 19 18 1 0 0 0 0 44 43 1 0 0 0 0 50 51 1 0 0 0 0 43 42 2 0 0 0 0 42 41 1 0 0 0 0 6 7 1 0 0 0 0 28 29 1 0 0 0 0 48 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 53 17 1 0 0 0 0 31 32 1 0 0 0 0 6 5 2 0 0 0 0 34 35 1 0 0 0 0 17 16 1 0 0 0 0 35 36 1 0 0 0 0 5 3 1 0 0 0 0 39 87 1 6 0 0 0 16 15 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 21 20 1 0 0 0 0 3 4 2 0 0 0 0 2 1 1 0 0 0 0 47 93 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 52 99 1 0 0 0 0 52100 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 12 61 1 0 0 0 0 11 60 1 0 0 0 0 10 59 1 0 0 0 0 9 58 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 51 98 1 0 0 0 0 7 57 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 1 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 38 86 1 1 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 40 88 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 45 92 1 0 0 0 0 44 91 1 0 0 0 0 43 90 1 0 0 0 0 42 89 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 M END > <DATABASE_ID> NP0042207 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C([H])([H])[C@]12C([H])=C(C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])[C@@]56C(N([H])C7=C5C([H])=C([H])C([H])=C7[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])C([H])([H])O[C@@]35[H])[C@]46[H])C([H])([H])N3C([H])([H])C([H])([H])[C@]4(C(N([H])C5=C4C([H])=C([H])C([H])=C5[H])=C(C(=O)OC([H])([H])[H])C1([H])[H])[C@]23[H] > <INCHI_IDENTIFIER> InChI=1S/C43H48N4O6/c1-51-36(49)27-21-40(13-17-48)20-25(23-46-15-11-42(38(40)46)29-7-3-5-9-31(29)44-33(27)42)19-26-24-47-16-12-43-30-8-4-6-10-32(30)45-34(43)28(37(50)52-2)22-41(39(43)47)14-18-53-35(26)41/h3-10,20,26,35,38-39,44-45,48H,11-19,21-24H2,1-2H3/t26-,35-,38-,39-,40-,41+,42-,43-/m0/s1 > <INCHI_KEY> JWRSGOSQCJJHTI-VYFIDRMASA-N > <FORMULA> C43H48N4O6 > <MOLECULAR_WEIGHT> 716.879 > <EXACT_MASS> 716.357385282 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 79.6775328847826 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate > <ALOGPS_LOGP> 3.68 > <JCHEM_LOGP> 2.1807806779999988 > <ALOGPS_LOGS> -4.16 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 14.36150483896721 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.76518484805219 > <JCHEM_PKA_STRONGEST_BASIC> 10.48483949714365 > <JCHEM_POLAR_SURFACE_AREA> 112.60000000000001 > <JCHEM_REFRACTIVITY> 205.64739999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.97e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042207 (voacandimine C)RDKit 3D 101111 0 0 0 0 0 0 0 0999 V2000 -8.5815 -5.4377 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -5.1127 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -4.8042 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 -4.8197 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -4.4496 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -4.6240 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -4.9324 2.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -4.3772 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -4.3114 5.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -3.6999 6.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -3.1833 5.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -3.2787 4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -3.8829 3.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -4.2222 2.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0920 -5.4290 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -4.8225 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -3.8900 0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -2.9903 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -2.0614 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.3394 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.2328 -1.7603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2756 0.3533 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.3940 -2.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 1.9175 -3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 3.0386 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 3.6440 -1.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5683 4.0357 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 3.2256 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 3.5653 2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 2.8254 3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 4.7732 2.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 5.1237 3.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.9486 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 2.1347 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6361 3.1215 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 2.7107 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 1.3541 -1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.8752 -0.9972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3128 2.5618 -1.9119 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9100 5.3749 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 5.9857 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 7.3276 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 7.7076 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 6.7460 -3.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 5.3847 -3.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 5.0179 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -1.9035 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.5511 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2629 -1.4259 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -0.8273 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -1.6822 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -3.7025 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -3.1516 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6287 -6.3291 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0981 -5.6539 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0808 -4.5909 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -5.0869 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -4.7107 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -3.6244 7.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -2.7160 6.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -2.9043 4.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -5.9537 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -6.1695 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -5.5820 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -4.3211 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -3.5842 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -2.3993 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -2.0809 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.9130 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.6929 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.7347 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -0.4414 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.1792 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.3062 -4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.6139 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 3.7528 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 6.1011 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 5.2008 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 4.3949 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.6383 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 1.1392 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 4.1768 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.9862 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 2.7776 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 3.3268 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.4550 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.8742 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 5.8684 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 8.0708 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 8.7606 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 7.0680 -4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 4.6463 -4.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -1.2674 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -1.7955 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.6061 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -0.6577 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 0.1328 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 -1.3512 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -3.2790 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.4259 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -2.3464 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 1 3 2 1 0 17 18 1 0 19 20 1 0 48 52 1 0 8 13 2 0 22 21 1 0 5 52 1 0 23 22 1 0 34 38 1 0 38 21 1 0 34 39 1 0 13 12 1 0 6 14 1 0 12 11 2 0 34 33 1 1 27 28 2 0 28 33 1 0 27 26 1 0 14 13 1 0 11 10 1 0 26 46 1 0 41 40 1 0 40 27 1 0 26 39 1 0 8 7 1 0 10 9 2 0 9 8 1 0 14 53 1 0 48 49 1 1 39 23 1 0 23 24 1 0 24 25 1 0 26 25 1 6 48 47 1 0 49 50 1 0 41 46 2 0 47 19 2 0 46 45 1 0 53101 1 1 45 44 2 0 19 18 1 0 44 43 1 0 50 51 1 0 43 42 2 0 42 41 1 0 6 7 1 0 28 29 1 0 48 53 1 0 29 30 2 0 29 31 1 0 53 17 1 0 31 32 1 0 6 5 2 0 34 35 1 0 17 16 1 0 35 36 1 0 5 3 1 0 39 87 1 6 16 15 1 0 38 37 1 0 37 36 1 0 21 20 1 0 3 4 2 0 2 1 1 0 47 93 1 0 18 66 1 0 18 67 1 0 52 99 1 0 52100 1 0 16 64 1 0 16 65 1 0 15 62 1 0 15 63 1 0 12 61 1 0 11 60 1 0 10 59 1 0 9 58 1 0 49 94 1 0 49 95 1 0 50 96 1 0 50 97 1 0 51 98 1 0 7 57 1 0 20 68 1 0 20 69 1 0 21 70 1 1 22 71 1 0 22 72 1 0 38 86 1 1 33 80 1 0 33 81 1 0 40 88 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 45 92 1 0 44 91 1 0 43 90 1 0 42 89 1 0 32 77 1 0 32 78 1 0 32 79 1 0 35 82 1 0 35 83 1 0 36 84 1 0 36 85 1 0 1 54 1 0 1 55 1 0 1 56 1 0 M END PDB for NP0042207 (voacandimine C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -8.582 -5.438 0.910 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.226 -5.113 1.216 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.475 -4.804 0.125 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.885 -4.820 -1.029 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.075 -4.450 0.486 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.524 -4.624 1.703 0.00 0.00 C+0 HETATM 7 N UNK 0 -5.143 -4.932 2.902 0.00 0.00 N+0 HETATM 8 C UNK 0 -4.418 -4.377 3.955 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.764 -4.311 5.288 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.868 -3.700 6.170 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.642 -3.183 5.711 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.284 -3.279 4.364 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.179 -3.883 3.497 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.061 -4.222 2.017 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.092 -5.429 1.879 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.818 -4.822 1.307 0.00 0.00 C+0 HETATM 17 N UNK 0 -1.393 -3.890 0.364 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.485 -2.990 -0.323 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.271 -2.061 -1.230 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.491 -1.339 -2.306 0.00 0.00 C+0 HETATM 21 C UNK 0 0.433 -0.233 -1.760 0.00 0.00 C+0 HETATM 22 C UNK 0 1.276 0.353 -2.910 0.00 0.00 C+0 HETATM 23 N UNK 0 2.111 1.394 -2.336 0.00 0.00 N+0 HETATM 24 C UNK 0 3.177 1.918 -3.167 0.00 0.00 C+0 HETATM 25 C UNK 0 3.677 3.039 -2.264 0.00 0.00 C+0 HETATM 26 C UNK 0 2.383 3.644 -1.654 0.00 0.00 C+0 HETATM 27 C UNK 0 2.568 4.036 -0.163 0.00 0.00 C+0 HETATM 28 C UNK 0 2.203 3.226 0.851 0.00 0.00 C+0 HETATM 29 C UNK 0 2.326 3.565 2.297 0.00 0.00 C+0 HETATM 30 O UNK 0 1.935 2.825 3.189 0.00 0.00 O+0 HETATM 31 O UNK 0 2.915 4.773 2.496 0.00 0.00 O+0 HETATM 32 C UNK 0 3.071 5.124 3.872 0.00 0.00 C+0 HETATM 33 C UNK 0 1.446 1.949 0.541 0.00 0.00 C+0 HETATM 34 C UNK 0 0.500 2.135 -0.674 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.636 3.122 -0.392 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.715 2.711 -1.378 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.452 1.354 -1.761 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.325 0.875 -0.997 0.00 0.00 C+0 HETATM 39 C UNK 0 1.313 2.562 -1.912 0.00 0.00 C+0 HETATM 40 N UNK 0 2.910 5.375 -0.122 0.00 0.00 N+0 HETATM 41 C UNK 0 2.552 5.986 -1.323 0.00 0.00 C+0 HETATM 42 C UNK 0 2.566 7.328 -1.635 0.00 0.00 C+0 HETATM 43 C UNK 0 2.148 7.708 -2.914 0.00 0.00 C+0 HETATM 44 C UNK 0 1.742 6.746 -3.857 0.00 0.00 C+0 HETATM 45 C UNK 0 1.755 5.385 -3.544 0.00 0.00 C+0 HETATM 46 C UNK 0 2.167 5.018 -2.274 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.607 -1.904 -1.106 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.432 -2.551 0.021 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.263 -1.426 0.725 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.420 -0.827 -0.073 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.551 -1.682 -0.001 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.300 -3.703 -0.578 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.455 -3.152 1.081 0.00 0.00 C+0 HETATM 54 H UNK 0 -8.629 -6.329 0.276 0.00 0.00 H+0 HETATM 55 H UNK 0 -9.098 -5.654 1.849 0.00 0.00 H+0 HETATM 56 H UNK 0 -9.081 -4.591 0.428 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.143 -5.087 2.937 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.707 -4.711 5.643 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.119 -3.624 7.225 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.961 -2.716 6.418 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.325 -2.904 4.022 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.889 -5.954 2.820 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.491 -6.170 1.172 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.198 -5.582 0.821 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.229 -4.321 2.084 0.00 0.00 H+0 HETATM 66 H UNK 0 0.207 -3.584 -0.931 0.00 0.00 H+0 HETATM 67 H UNK 0 0.109 -2.399 0.385 0.00 0.00 H+0 HETATM 68 H UNK 0 0.107 -2.081 -2.852 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.175 -0.913 -3.051 0.00 0.00 H+0 HETATM 70 H UNK 0 1.136 -0.693 -1.050 0.00 0.00 H+0 HETATM 71 H UNK 0 0.644 0.735 -3.722 0.00 0.00 H+0 HETATM 72 H UNK 0 1.905 -0.441 -3.329 0.00 0.00 H+0 HETATM 73 H UNK 0 3.962 1.179 -3.356 0.00 0.00 H+0 HETATM 74 H UNK 0 2.809 2.306 -4.123 0.00 0.00 H+0 HETATM 75 H UNK 0 4.316 2.614 -1.476 0.00 0.00 H+0 HETATM 76 H UNK 0 4.287 3.753 -2.828 0.00 0.00 H+0 HETATM 77 H UNK 0 3.559 6.101 3.918 0.00 0.00 H+0 HETATM 78 H UNK 0 2.094 5.201 4.360 0.00 0.00 H+0 HETATM 79 H UNK 0 3.706 4.395 4.385 0.00 0.00 H+0 HETATM 80 H UNK 0 0.837 1.638 1.398 0.00 0.00 H+0 HETATM 81 H UNK 0 2.167 1.139 0.373 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.370 4.177 -0.501 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.017 2.986 0.628 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.716 2.778 -0.942 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.692 3.327 -2.282 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.737 0.455 -0.070 0.00 0.00 H+0 HETATM 87 H UNK 0 0.656 2.874 -2.735 0.00 0.00 H+0 HETATM 88 H UNK 0 3.003 5.868 0.756 0.00 0.00 H+0 HETATM 89 H UNK 0 2.880 8.071 -0.912 0.00 0.00 H+0 HETATM 90 H UNK 0 2.140 8.761 -3.186 0.00 0.00 H+0 HETATM 91 H UNK 0 1.427 7.068 -4.847 0.00 0.00 H+0 HETATM 92 H UNK 0 1.471 4.646 -4.285 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.131 -1.267 -1.815 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.661 -1.796 1.678 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.577 -0.606 0.981 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.164 -0.658 -1.122 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.709 0.133 0.366 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.207 -1.351 -0.638 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.973 -3.279 -1.333 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.675 -4.426 -1.119 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.999 -2.346 1.676 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 3 1 CONECT 3 2 5 4 CONECT 4 3 CONECT 5 52 6 3 CONECT 6 14 7 5 CONECT 7 8 6 57 CONECT 8 13 7 9 CONECT 9 10 8 58 CONECT 10 11 9 59 CONECT 11 12 10 60 CONECT 12 13 11 61 CONECT 13 8 12 14 CONECT 14 15 6 13 53 CONECT 15 14 16 62 63 CONECT 16 17 15 64 65 CONECT 17 18 53 16 CONECT 18 17 19 66 67 CONECT 19 20 47 18 CONECT 20 19 21 68 69 CONECT 21 22 38 20 70 CONECT 22 21 23 71 72 CONECT 23 22 39 24 CONECT 24 23 25 73 74 CONECT 25 24 26 75 76 CONECT 26 27 46 39 25 CONECT 27 28 26 40 CONECT 28 27 33 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 77 78 79 CONECT 33 34 28 80 81 CONECT 34 38 39 33 35 CONECT 35 34 36 82 83 CONECT 36 35 37 84 85 CONECT 37 38 36 CONECT 38 34 21 37 86 CONECT 39 34 26 23 87 CONECT 40 41 27 88 CONECT 41 40 46 42 CONECT 42 43 41 89 CONECT 43 44 42 90 CONECT 44 45 43 91 CONECT 45 46 44 92 CONECT 46 26 41 45 CONECT 47 48 19 93 CONECT 48 52 49 47 53 CONECT 49 48 50 94 95 CONECT 50 49 51 96 97 CONECT 51 50 98 CONECT 52 48 5 99 100 CONECT 53 14 101 48 17 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 7 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 12 CONECT 62 15 CONECT 63 15 CONECT 64 16 CONECT 65 16 CONECT 66 18 CONECT 67 18 CONECT 68 20 CONECT 69 20 CONECT 70 21 CONECT 71 22 CONECT 72 22 CONECT 73 24 CONECT 74 24 CONECT 75 25 CONECT 76 25 CONECT 77 32 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 33 CONECT 82 35 CONECT 83 35 CONECT 84 36 CONECT 85 36 CONECT 86 38 CONECT 87 39 CONECT 88 40 CONECT 89 42 CONECT 90 43 CONECT 91 44 CONECT 92 45 CONECT 93 47 CONECT 94 49 CONECT 95 49 CONECT 96 50 CONECT 97 50 CONECT 98 51 CONECT 99 52 CONECT 100 52 CONECT 101 53 MASTER 0 0 0 0 0 0 0 0 101 0 222 0 END SMILES for NP0042207 (voacandimine C)[H]OC([H])([H])C([H])([H])[C@]12C([H])=C(C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])[C@@]56C(N([H])C7=C5C([H])=C([H])C([H])=C7[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])C([H])([H])O[C@@]35[H])[C@]46[H])C([H])([H])N3C([H])([H])C([H])([H])[C@]4(C(N([H])C5=C4C([H])=C([H])C([H])=C5[H])=C(C(=O)OC([H])([H])[H])C1([H])[H])[C@]23[H] INCHI for NP0042207 (voacandimine C)InChI=1S/C43H48N4O6/c1-51-36(49)27-21-40(13-17-48)20-25(23-46-15-11-42(38(40)46)29-7-3-5-9-31(29)44-33(27)42)19-26-24-47-16-12-43-30-8-4-6-10-32(30)45-34(43)28(37(50)52-2)22-41(39(43)47)14-18-53-35(26)41/h3-10,20,26,35,38-39,44-45,48H,11-19,21-24H2,1-2H3/t26-,35-,38-,39-,40-,41+,42-,43-/m0/s1 3D Structure for NP0042207 (voacandimine C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H48N4O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.8790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.35739 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (1R,12R,16S,17S,22R)-17-{[(1R,12S,19S)-12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-14-yl]methyl}-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2(7),3,5,9-tetraene-10-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C([H])([H])[C@]12C([H])=C(C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])[C@@]56C(N([H])C7=C5C([H])=C([H])C([H])=C7[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])C([H])([H])O[C@@]35[H])[C@]46[H])C([H])([H])N3C([H])([H])C([H])([H])[C@]4(C(N([H])C5=C4C([H])=C([H])C([H])=C5[H])=C(C(=O)OC([H])([H])[H])C1([H])[H])[C@]23[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H48N4O6/c1-51-36(49)27-21-40(13-17-48)20-25(23-46-15-11-42(38(40)46)29-7-3-5-9-31(29)44-33(27)42)19-26-24-47-16-12-43-30-8-4-6-10-32(30)45-34(43)28(37(50)52-2)22-41(39(43)47)14-18-53-35(26)41/h3-10,20,26,35,38-39,44-45,48H,11-19,21-24H2,1-2H3/t26-,35-,38-,39-,40-,41+,42-,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JWRSGOSQCJJHTI-VYFIDRMASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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