Showing NP-Card for methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate (NP0029075)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 20:47:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:56:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0029075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate is found in Tricleocarpa fragilis. It was first documented in 2000 (Horgen, F. D., et al.). Based on a literature review very few articles have been published on (2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(methoxycarbonyl)-2,11,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl sulfate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)Mrv1652306192122473D 85 88 0 0 0 0 999 V2000 -2.3998 5.0745 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 4.8851 4.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 3.6822 3.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.7335 4.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 3.6635 2.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6809 2.2507 1.9761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 1.8322 2.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0464 0.3644 2.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4563 -0.1158 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.6402 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.1218 -1.3136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0394 -1.2761 -1.7209 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2356 -1.6580 -0.9592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3907 -0.7079 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -3.1413 -1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5118 -3.5981 -2.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7342 -3.3670 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -5.1017 -2.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3507 -5.3950 -2.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5986 -6.7824 -2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -5.1450 -4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.2376 -4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -4.1449 -6.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -3.2411 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -3.3389 0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1828 -2.1695 1.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0896 -1.5491 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2955 -2.4126 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 2.0860 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5532 3.0234 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 2.4342 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4643 3.8396 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4479 4.1001 1.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5895 5.5075 1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 6.0931 2.4463 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.9787 5.5763 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 5.5335 3.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 7.5381 2.4044 O 0 5 0 0 0 1 0 0 0 0 0 0 -1.7673 4.4745 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 6.1300 6.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 4.8231 5.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 4.3846 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 1.5423 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.4649 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.9647 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.2117 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -0.2526 3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.1081 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.8373 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.2789 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.0176 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.3352 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -0.7172 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -0.9961 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -3.7909 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -3.0084 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -2.3056 -3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -3.7608 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.8549 -4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -5.4790 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -5.7168 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -4.8459 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -6.9484 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -5.8002 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -4.8821 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -4.3163 -6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -3.1517 -6.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -3.4212 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -2.2244 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -3.2726 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -4.2909 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -3.3607 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -1.4555 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -2.5185 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -2.0732 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -2.3574 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -3.4737 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 4.0623 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 3.0209 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 2.7157 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 2.3659 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 1.7090 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 4.0037 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 4.5878 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 3.5597 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 0 0 0 33 5 1 0 0 0 0 29 30 1 6 0 0 0 29 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 2 0 0 0 0 5 6 1 0 0 0 0 29 31 1 0 0 0 0 13 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 13 14 1 6 0 0 0 22 23 1 0 0 0 0 19 21 1 0 0 0 0 22 24 1 0 0 0 0 16 18 1 0 0 0 0 34 35 1 0 0 0 0 21 22 2 3 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 35 37 2 0 0 0 0 29 6 1 0 0 0 0 35 38 1 1 0 0 0 10 11 1 0 0 0 0 27 28 1 6 0 0 0 9 27 1 0 0 0 0 19 20 1 0 0 0 0 13 12 1 0 0 0 0 5 3 1 0 0 0 0 12 11 1 0 0 0 0 3 4 2 0 0 0 0 32 33 1 0 0 0 0 3 2 1 0 0 0 0 32 31 1 0 0 0 0 2 1 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 16 56 1 6 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 1 0 0 0 21 64 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 1 0 0 0 5 42 1 1 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 6 43 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 15 55 1 1 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 20 63 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 M CHG 1 38 -1 M END 3D MOL for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)RDKit 3D 85 88 0 0 0 0 0 0 0 0999 V2000 -2.3998 5.0745 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 4.8851 4.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 3.6822 3.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.7335 4.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 3.6635 2.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6809 2.2507 1.9761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 1.8322 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.3644 2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -0.1158 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.6402 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.1218 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -1.2761 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.6580 -0.9592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3907 -0.7079 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -3.1413 -1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5118 -3.5981 -2.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7342 -3.3670 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -5.1017 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -5.3950 -2.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5986 -6.7824 -2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -5.1450 -4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.2376 -4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -4.1449 -6.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -3.2411 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -3.3389 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -2.1695 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -1.5491 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2955 -2.4126 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 2.0860 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5532 3.0234 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 2.4342 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 3.8396 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 4.1001 1.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5895 5.5075 1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 6.0931 2.4463 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.9787 5.5763 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 5.5335 3.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 7.5381 2.4044 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7673 4.4745 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 6.1300 6.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 4.8231 5.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 4.3846 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 1.5423 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.4649 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.9647 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.2117 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -0.2526 3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.1081 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.8373 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.2789 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.0176 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.3352 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -0.7172 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -0.9961 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -3.7909 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -3.0084 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -2.3056 -3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -3.7608 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.8549 -4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -5.4790 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -5.7168 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -4.8459 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -6.9484 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -5.8002 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -4.8821 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -4.3163 -6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -3.1517 -6.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -3.4212 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -2.2244 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -3.2726 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -4.2909 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -3.3607 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -1.4555 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -2.5185 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -2.0732 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -2.3574 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -3.4737 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 4.0623 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 3.0209 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 2.7157 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 2.3659 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 1.7090 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 4.0037 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 4.5878 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 3.5597 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 33 5 1 0 29 30 1 6 29 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 2 0 5 6 1 0 29 31 1 0 13 27 1 0 27 26 1 0 26 25 1 0 25 15 1 0 13 15 1 0 15 16 1 0 18 19 1 0 13 14 1 6 22 23 1 0 19 21 1 0 22 24 1 0 16 18 1 0 34 35 1 0 21 22 2 3 35 36 2 0 16 17 1 0 35 37 2 0 29 6 1 0 35 38 1 1 10 11 1 0 27 28 1 6 9 27 1 0 19 20 1 0 13 12 1 0 5 3 1 0 12 11 1 0 3 4 2 0 32 33 1 0 3 2 1 0 32 31 1 0 2 1 1 0 17 57 1 0 17 58 1 0 17 59 1 0 16 56 1 6 18 60 1 0 18 61 1 0 19 62 1 1 21 64 1 0 32 83 1 0 32 84 1 0 33 85 1 1 5 42 1 1 31 81 1 0 31 82 1 0 6 43 1 1 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 12 50 1 0 12 51 1 0 11 48 1 0 11 49 1 0 30 78 1 0 30 79 1 0 30 80 1 0 26 73 1 0 26 74 1 0 25 71 1 0 25 72 1 0 15 55 1 1 14 52 1 0 14 53 1 0 14 54 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 24 70 1 0 28 75 1 0 28 76 1 0 28 77 1 0 20 63 1 0 1 39 1 0 1 40 1 0 1 41 1 0 M CHG 1 38 -1 M END 3D SDF for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)Mrv1652306192122473D 85 88 0 0 0 0 999 V2000 -2.3998 5.0745 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 4.8851 4.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 3.6822 3.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.7335 4.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 3.6635 2.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6809 2.2507 1.9761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 1.8322 2.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0464 0.3644 2.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4563 -0.1158 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.6402 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.1218 -1.3136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0394 -1.2761 -1.7209 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2356 -1.6580 -0.9592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3907 -0.7079 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -3.1413 -1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5118 -3.5981 -2.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7342 -3.3670 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -5.1017 -2.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3507 -5.3950 -2.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5986 -6.7824 -2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -5.1450 -4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.2376 -4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -4.1449 -6.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -3.2411 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -3.3389 0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1828 -2.1695 1.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0896 -1.5491 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2955 -2.4126 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 2.0860 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5532 3.0234 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 2.4342 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4643 3.8396 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4479 4.1001 1.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5895 5.5075 1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 6.0931 2.4463 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.9787 5.5763 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 5.5335 3.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 7.5381 2.4044 O 0 5 0 0 0 1 0 0 0 0 0 0 -1.7673 4.4745 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 6.1300 6.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 4.8231 5.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 4.3846 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 1.5423 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.4649 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.9647 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.2117 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -0.2526 3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.1081 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.8373 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.2789 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.0176 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.3352 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -0.7172 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -0.9961 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -3.7909 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -3.0084 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -2.3056 -3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -3.7608 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.8549 -4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -5.4790 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -5.7168 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -4.8459 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -6.9484 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -5.8002 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -4.8821 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -4.3163 -6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -3.1517 -6.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -3.4212 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -2.2244 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -3.2726 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -4.2909 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -3.3607 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -1.4555 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -2.5185 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -2.0732 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -2.3574 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -3.4737 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 4.0623 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 3.0209 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 2.7157 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 2.3659 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 1.7090 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 4.0037 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 4.5878 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 3.5597 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 0 0 0 33 5 1 0 0 0 0 29 30 1 6 0 0 0 29 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 2 0 0 0 0 5 6 1 0 0 0 0 29 31 1 0 0 0 0 13 27 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 13 14 1 6 0 0 0 22 23 1 0 0 0 0 19 21 1 0 0 0 0 22 24 1 0 0 0 0 16 18 1 0 0 0 0 34 35 1 0 0 0 0 21 22 2 3 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 35 37 2 0 0 0 0 29 6 1 0 0 0 0 35 38 1 1 0 0 0 10 11 1 0 0 0 0 27 28 1 6 0 0 0 9 27 1 0 0 0 0 19 20 1 0 0 0 0 13 12 1 0 0 0 0 5 3 1 0 0 0 0 12 11 1 0 0 0 0 3 4 2 0 0 0 0 32 33 1 0 0 0 0 3 2 1 0 0 0 0 32 31 1 0 0 0 0 2 1 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 16 56 1 6 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 1 0 0 0 21 64 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 1 0 0 0 5 42 1 1 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 6 43 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 15 55 1 1 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 20 63 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 M CHG 1 38 -1 M END > <DATABASE_ID> NP0029075 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O7S/c1-18(2)16-20(31)17-19(3)21-10-14-30(6)23-8-9-24-26(27(32)36-7)25(37-38(33,34)35)12-13-28(24,4)22(23)11-15-29(21,30)5/h16,19-21,24-26,31H,8-15,17H2,1-7H3,(H,33,34,35)/p-1/t19-,20+,21-,24+,25+,26+,28-,29-,30+/m1/s1 > <INCHI_KEY> CJTOMRNUZCVNGX-WBQUUXFCSA-M > <FORMULA> C30H47O7S > <MOLECULAR_WEIGHT> 551.76 > <EXACT_MASS> 551.304798607 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 61.70595196139627 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> -1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(methoxycarbonyl)-2,11,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl sulfate > <ALOGPS_LOGP> 4.31 > <JCHEM_LOGP> 3.8180776625674318 > <ALOGPS_LOGS> -5.73 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.323618651610996 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.7437280047488875 > <JCHEM_PKA_STRONGEST_BASIC> -1.1236927968669495 > <JCHEM_POLAR_SURFACE_AREA> 112.96000000000001 > <JCHEM_REFRACTIVITY> 146.9156 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.06e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(methoxycarbonyl)-2,11,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl sulfate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)RDKit 3D 85 88 0 0 0 0 0 0 0 0999 V2000 -2.3998 5.0745 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 4.8851 4.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 3.6822 3.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.7335 4.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 3.6635 2.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6809 2.2507 1.9761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 1.8322 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.3644 2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -0.1158 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.6402 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.1218 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -1.2761 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.6580 -0.9592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3907 -0.7079 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -3.1413 -1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5118 -3.5981 -2.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7342 -3.3670 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -5.1017 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -5.3950 -2.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5986 -6.7824 -2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -5.1450 -4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.2376 -4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -4.1449 -6.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -3.2411 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -3.3389 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -2.1695 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -1.5491 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2955 -2.4126 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 2.0860 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5532 3.0234 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 2.4342 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 3.8396 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 4.1001 1.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5895 5.5075 1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 6.0931 2.4463 S 0 0 1 0 0 6 0 0 0 0 0 0 -5.9787 5.5763 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 5.5335 3.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 7.5381 2.4044 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7673 4.4745 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 6.1300 6.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 4.8231 5.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 4.3846 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 1.5423 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.4649 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.9647 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.2117 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -0.2526 3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.1081 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.8373 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.2789 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.0176 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.3352 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -0.7172 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -0.9961 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -3.7909 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -3.0084 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -2.3056 -3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -3.7608 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.8549 -4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -5.4790 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -5.7168 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -4.8459 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -6.9484 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -5.8002 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -4.8821 -6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -4.3163 -6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -3.1517 -6.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -3.4212 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -2.2244 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -3.2726 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -4.2909 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -3.3607 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -1.4555 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -2.5185 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -2.0732 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -2.3574 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -3.4737 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 4.0623 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 3.0209 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 2.7157 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 2.3659 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 1.7090 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 4.0037 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 4.5878 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 3.5597 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 33 34 1 0 33 5 1 0 29 30 1 6 29 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 2 0 5 6 1 0 29 31 1 0 13 27 1 0 27 26 1 0 26 25 1 0 25 15 1 0 13 15 1 0 15 16 1 0 18 19 1 0 13 14 1 6 22 23 1 0 19 21 1 0 22 24 1 0 16 18 1 0 34 35 1 0 21 22 2 3 35 36 2 0 16 17 1 0 35 37 2 0 29 6 1 0 35 38 1 1 10 11 1 0 27 28 1 6 9 27 1 0 19 20 1 0 13 12 1 0 5 3 1 0 12 11 1 0 3 4 2 0 32 33 1 0 3 2 1 0 32 31 1 0 2 1 1 0 17 57 1 0 17 58 1 0 17 59 1 0 16 56 1 6 18 60 1 0 18 61 1 0 19 62 1 1 21 64 1 0 32 83 1 0 32 84 1 0 33 85 1 1 5 42 1 1 31 81 1 0 31 82 1 0 6 43 1 1 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 12 50 1 0 12 51 1 0 11 48 1 0 11 49 1 0 30 78 1 0 30 79 1 0 30 80 1 0 26 73 1 0 26 74 1 0 25 71 1 0 25 72 1 0 15 55 1 1 14 52 1 0 14 53 1 0 14 54 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 24 70 1 0 28 75 1 0 28 76 1 0 28 77 1 0 20 63 1 0 1 39 1 0 1 40 1 0 1 41 1 0 M CHG 1 38 -1 M END PDB for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.400 5.074 5.806 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.001 4.885 4.450 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.370 3.682 3.929 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.793 2.733 4.581 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.132 3.664 2.425 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.681 2.251 1.976 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.350 1.832 2.616 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.046 0.364 2.320 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.456 -0.116 0.946 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.176 0.640 0.076 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.554 0.122 -1.314 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.039 -1.276 -1.721 0.00 0.00 C+0 HETATM 13 C UNK 0 0.236 -1.658 -0.959 0.00 0.00 C+0 HETATM 14 C UNK 0 1.391 -0.708 -1.410 0.00 0.00 C+0 HETATM 15 C UNK 0 0.708 -3.141 -1.077 0.00 0.00 C+0 HETATM 16 C UNK 0 1.512 -3.598 -2.331 0.00 0.00 C+0 HETATM 17 C UNK 0 0.734 -3.367 -3.632 0.00 0.00 C+0 HETATM 18 C UNK 0 1.896 -5.102 -2.232 0.00 0.00 C+0 HETATM 19 C UNK 0 3.351 -5.395 -2.632 0.00 0.00 C+0 HETATM 20 O UNK 0 3.599 -6.782 -2.401 0.00 0.00 O+0 HETATM 21 C UNK 0 3.643 -5.145 -4.083 0.00 0.00 C+0 HETATM 22 C UNK 0 4.480 -4.238 -4.626 0.00 0.00 C+0 HETATM 23 C UNK 0 4.639 -4.145 -6.122 0.00 0.00 C+0 HETATM 24 C UNK 0 5.303 -3.241 -3.857 0.00 0.00 C+0 HETATM 25 C UNK 0 1.525 -3.339 0.238 0.00 0.00 C+0 HETATM 26 C UNK 0 1.183 -2.170 1.178 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.090 -1.549 0.580 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.296 -2.413 1.065 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.606 2.086 0.423 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.553 3.023 -0.223 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.012 2.434 -0.127 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.464 3.840 0.252 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.448 4.100 1.759 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.590 5.508 1.932 0.00 0.00 O+0 HETATM 35 S UNK 0 -5.022 6.093 2.446 0.00 0.00 S+0 HETATM 36 O UNK 0 -5.979 5.576 1.473 0.00 0.00 O+0 HETATM 37 O UNK 0 -5.154 5.534 3.788 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.829 7.538 2.404 0.00 0.00 O-1 HETATM 39 H UNK 0 -1.767 4.474 6.467 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.261 6.130 6.056 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.455 4.823 5.952 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.333 4.385 2.210 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.442 1.542 2.342 0.00 0.00 H+0 HETATM 44 H UNK 0 0.468 2.465 2.253 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.367 1.965 3.703 0.00 0.00 H+0 HETATM 46 H UNK 0 1.028 0.212 2.471 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.563 -0.253 3.066 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.645 0.108 -1.417 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.176 0.837 -2.054 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.884 -1.279 -2.804 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.828 -2.018 -1.546 0.00 0.00 H+0 HETATM 52 H UNK 0 1.225 0.335 -1.128 0.00 0.00 H+0 HETATM 53 H UNK 0 1.503 -0.717 -2.499 0.00 0.00 H+0 HETATM 54 H UNK 0 2.359 -0.996 -0.990 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.177 -3.791 -1.029 0.00 0.00 H+0 HETATM 56 H UNK 0 2.435 -3.008 -2.379 0.00 0.00 H+0 HETATM 57 H UNK 0 0.679 -2.306 -3.882 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.285 -3.761 -3.559 0.00 0.00 H+0 HETATM 59 H UNK 0 1.217 -3.855 -4.484 0.00 0.00 H+0 HETATM 60 H UNK 0 1.759 -5.479 -1.211 0.00 0.00 H+0 HETATM 61 H UNK 0 1.212 -5.717 -2.834 0.00 0.00 H+0 HETATM 62 H UNK 0 4.021 -4.846 -1.966 0.00 0.00 H+0 HETATM 63 H UNK 0 4.513 -6.948 -2.688 0.00 0.00 H+0 HETATM 64 H UNK 0 3.088 -5.800 -4.755 0.00 0.00 H+0 HETATM 65 H UNK 0 4.028 -4.882 -6.652 0.00 0.00 H+0 HETATM 66 H UNK 0 5.684 -4.316 -6.402 0.00 0.00 H+0 HETATM 67 H UNK 0 4.342 -3.152 -6.474 0.00 0.00 H+0 HETATM 68 H UNK 0 6.369 -3.421 -4.030 0.00 0.00 H+0 HETATM 69 H UNK 0 5.066 -2.224 -4.189 0.00 0.00 H+0 HETATM 70 H UNK 0 5.133 -3.273 -2.779 0.00 0.00 H+0 HETATM 71 H UNK 0 1.252 -4.291 0.708 0.00 0.00 H+0 HETATM 72 H UNK 0 2.605 -3.361 0.056 0.00 0.00 H+0 HETATM 73 H UNK 0 2.014 -1.456 1.194 0.00 0.00 H+0 HETATM 74 H UNK 0 1.049 -2.519 2.208 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.250 -2.073 0.649 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.394 -2.357 2.157 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.193 -3.474 0.822 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.658 4.062 0.101 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.641 3.021 -1.316 0.00 0.00 H+0 HETATM 80 H UNK 0 0.472 2.716 0.012 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.031 2.366 -1.222 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.748 1.709 0.244 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.478 4.004 -0.133 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.849 4.588 -0.264 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.286 3.560 2.220 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 33 6 3 42 CONECT 6 7 5 29 43 CONECT 7 6 8 44 45 CONECT 8 7 9 46 47 CONECT 9 8 10 27 CONECT 10 29 9 11 CONECT 11 10 12 48 49 CONECT 12 13 11 50 51 CONECT 13 27 15 14 12 CONECT 14 13 52 53 54 CONECT 15 25 13 16 55 CONECT 16 15 18 17 56 CONECT 17 16 57 58 59 CONECT 18 19 16 60 61 CONECT 19 18 21 20 62 CONECT 20 19 63 CONECT 21 19 22 64 CONECT 22 23 24 21 CONECT 23 22 65 66 67 CONECT 24 22 68 69 70 CONECT 25 26 15 71 72 CONECT 26 27 25 73 74 CONECT 27 13 26 28 9 CONECT 28 27 75 76 77 CONECT 29 30 10 31 6 CONECT 30 29 78 79 80 CONECT 31 29 32 81 82 CONECT 32 33 31 83 84 CONECT 33 34 5 32 85 CONECT 34 33 35 CONECT 35 34 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 20 CONECT 64 21 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 24 CONECT 71 25 CONECT 72 25 CONECT 73 26 CONECT 74 26 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 30 CONECT 79 30 CONECT 80 30 CONECT 81 31 CONECT 82 31 CONECT 83 32 CONECT 84 32 CONECT 85 33 MASTER 0 0 0 0 0 0 0 0 85 0 176 0 END 3D PDB for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)SMILES for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)[H]O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)InChI=1S/C30H48O7S/c1-18(2)16-20(31)17-19(3)21-10-14-30(6)23-8-9-24-26(27(32)36-7)25(37-38(33,34)35)12-13-28(24,4)22(23)11-15-29(21,30)5/h16,19-21,24-26,31H,8-15,17H2,1-7H3,(H,33,34,35)/p-1/t19-,20+,21-,24+,25+,26+,28-,29-,30+/m1/s1 Structure for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate)3D Structure for NP0029075 (methyl 3beta,23(R)-dihydroxy-29-nor-lanosta-8,24-dien-28-oate 3-sulfate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H47O7S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 551.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 551.30480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(methoxycarbonyl)-2,11,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(methoxycarbonyl)-2,11,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O7S/c1-18(2)16-20(31)17-19(3)21-10-14-30(6)23-8-9-24-26(27(32)36-7)25(37-38(33,34)35)12-13-28(24,4)22(23)11-15-29(21,30)5/h16,19-21,24-26,31H,8-15,17H2,1-7H3,(H,33,34,35)/p-1/t19-,20+,21-,24+,25+,26+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CJTOMRNUZCVNGX-WBQUUXFCSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Cholestane steroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cholestane steroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10276195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21668757 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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