Showing NP-Card for Dapalide C (NP0351408)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-08-04 15:08:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-08-27 03:38:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351408 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4449 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dapalide C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Dapalide C. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351408 (Dapalide C)
Mrv2104 02082308182D
111113 0 0 1 0 999 V2000
-4.1035 0.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9037 3.0609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0351408 (Dapalide C)
Mrv2104 02082308182D
111113 0 0 1 0 999 V2000
-4.1035 0.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 1.3927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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66 67 1 0 0 0 0
68 67 1 0 0 0 0
68 69 1 6 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
77 76 1 0 0 0 0
77 78 1 6 0 0 0
78 79 1 6 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
77 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
76 85 2 0 0 0 0
74 86 2 0 0 0 0
86 87 1 0 0 0 0
73 88 2 0 0 0 0
67 89 2 0 0 0 0
65 90 1 1 0 0 0
64 91 1 6 0 0 0
91 92 1 0 0 0 0
93 92 1 1 0 0 0
93 94 1 6 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
93 98 1 0 0 0 0
98 99 1 0 0 0 0
100 99 1 0 0 0 0
100 83 1 0 0 0 0
100101 1 1 0 0 0
101102 1 6 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
98105 2 0 0 0 0
91106 2 0 0 0 0
62107 2 0 0 0 0
61108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
108111 1 6 0 0 0
M END
> <DATABASE_ID>
NP0351408
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC(=O)N[C@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)=C\C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C74H127N13O24/c1-19-24-25-28-48(92)78-56(42(18)110-74-60(95)59(94)58(93)47(32-89)111-74)71(106)85-55(40(16)91)69(104)84-54(39(15)90)68(103)79-49(34(8)9)72(107)87-29-26-27-46(87)64(99)77-45(31-88)63(98)82-53(38(14)22-4)67(102)86-57-41(17)109-73(108)50(35(10)11)80-61(96)43(23-5)75-65(100)51(36(12)20-2)83-66(101)52(37(13)21-3)81-62(97)44(30-33(6)7)76-70(57)105/h23,33-42,44-47,49-60,74,88-91,93-95H,19-22,24-32H2,1-18H3,(H,75,100)(H,76,105)(H,77,99)(H,78,92)(H,79,103)(H,80,96)(H,81,97)(H,82,98)(H,83,101)(H,84,104)(H,85,106)(H,86,102)/b43-23-/t36-,37-,38-,39+,40+,41+,42+,44?,45-,46+,47+,49+,50-,51-,52+,53+,54-,55-,56+,57?,58+,59-,60+,74-/m0/s1
> <INCHI_KEY>
HHGSUEHBNGAKME-GMXPEXNHSA-N
> <FORMULA>
C74H127N13O24
> <MOLECULAR_WEIGHT>
1582.897
> <EXACT_MASS>
1581.911692021
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
238
> <JCHEM_AVERAGE_POLARIZABILITY>
166.21033012069506
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6Z,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-ethylidene-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]hexanamide
> <JCHEM_LOGP>
-2.1980522479999993
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.487484953577626
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.10254525145483
> <JCHEM_POLAR_SURFACE_AREA>
555.8799999999999
> <JCHEM_REFRACTIVITY>
396.4908
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6Z,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-ethylidene-3-isopropyl-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351408 (Dapalide C)HEADER PROTEIN 08-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-FEB-23 0 HETATM 1 O UNK 0 -7.660 0.991 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -8.259 2.409 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.787 2.600 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.386 4.018 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -11.914 4.209 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -10.716 1.372 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -12.244 1.562 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -13.174 0.334 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -12.726 -1.140 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -11.271 -1.644 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.980 -3.156 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.144 -4.164 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.853 -5.676 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -13.599 -3.660 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -9.525 -3.660 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.234 -5.172 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.778 -5.676 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.614 -4.668 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.159 -5.172 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.905 -3.156 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 -7.487 -7.189 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -6.032 -7.693 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.741 -9.205 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.905 -10.213 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.614 -11.725 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.361 -9.709 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.286 -9.709 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.995 -11.221 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.540 -11.725 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.249 -13.238 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.794 -13.742 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.503 -15.254 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.953 -15.758 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 2.117 -14.750 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 1.244 -17.270 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 2.699 -17.774 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 0.079 -18.278 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.370 -19.791 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.376 -17.774 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.540 -18.783 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.995 -18.278 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.667 -16.262 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.413 -14.246 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 -1.376 -10.717 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.667 -9.205 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.503 -8.197 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.794 -6.685 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.370 -5.676 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.079 -4.164 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.376 -3.660 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.122 -8.701 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -5.159 -12.229 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -4.868 -6.685 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -10.398 -6.180 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -10.107 -0.636 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -13.989 -2.021 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.217 -1.091 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -14.713 0.364 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -12.844 2.981 0.000 0.00 0.00 O+0 HETATM 60 N UNK 0 -7.330 3.637 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 -5.802 3.447 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.873 4.675 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.345 4.485 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.415 5.713 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.885 6.172 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.903 7.712 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.444 8.204 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.555 9.636 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.311 10.978 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.527 12.303 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.851 10.994 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 -0.015 9.653 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 0.740 10.996 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.280 11.013 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 3.035 12.355 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 4.575 12.373 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.360 11.048 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.900 11.065 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 7.685 9.741 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.655 12.408 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 9.194 12.425 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 4.605 9.706 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 5.390 8.381 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 6.930 8.398 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 5.330 13.715 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 3.065 9.688 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 4.321 8.797 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.045 12.321 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -1.487 6.997 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -5.345 5.679 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.494 4.302 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 0.046 4.319 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 0.801 5.661 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 1.586 4.336 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.831 2.994 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 1.616 1.669 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.709 2.977 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 2.340 5.679 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 3.095 7.021 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 4.635 7.038 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 5.420 5.714 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 4.665 4.371 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 6.960 5.731 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 7.745 4.406 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 3.125 4.354 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -2.220 2.943 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -5.881 5.839 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -5.203 2.028 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.675 1.838 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.075 0.419 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -6.132 0.800 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 60 CONECT 3 2 4 6 CONECT 4 3 5 CONECT 5 4 CONECT 6 3 7 CONECT 7 6 8 59 CONECT 8 7 9 58 CONECT 9 8 10 56 CONECT 10 9 11 55 CONECT 11 10 12 15 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 11 16 CONECT 16 15 17 54 CONECT 17 16 18 21 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 17 22 CONECT 22 21 23 53 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 52 CONECT 29 28 30 44 CONECT 30 29 31 43 CONECT 31 30 32 CONECT 32 31 33 42 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 42 CONECT 40 39 41 CONECT 41 40 CONECT 42 39 32 CONECT 43 30 CONECT 44 29 45 CONECT 45 44 46 51 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 CONECT 51 45 CONECT 52 28 CONECT 53 22 CONECT 54 16 CONECT 55 10 CONECT 56 9 57 CONECT 57 56 58 CONECT 58 57 8 CONECT 59 7 CONECT 60 2 61 CONECT 61 60 62 108 CONECT 62 61 63 107 CONECT 63 62 64 CONECT 64 63 65 91 CONECT 65 64 66 90 CONECT 66 65 67 CONECT 67 66 68 89 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 68 73 CONECT 73 72 74 88 CONECT 74 73 75 86 CONECT 75 74 76 CONECT 76 75 77 85 CONECT 77 76 78 82 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 CONECT 82 77 83 CONECT 83 82 84 100 CONECT 84 83 CONECT 85 76 CONECT 86 74 87 CONECT 87 86 CONECT 88 73 CONECT 89 67 CONECT 90 65 CONECT 91 64 92 106 CONECT 92 91 93 CONECT 93 92 94 98 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 93 99 105 CONECT 99 98 100 CONECT 100 99 83 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 CONECT 105 98 CONECT 106 91 CONECT 107 62 CONECT 108 61 109 111 CONECT 109 108 110 CONECT 110 109 CONECT 111 108 MASTER 0 0 0 0 0 0 0 0 111 0 226 0 END SMILES for NP0351408 (Dapalide C)CCCCCC(=O)N[C@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)=C\C)C(C)C INCHI for NP0351408 (Dapalide C)InChI=1S/C74H127N13O24/c1-19-24-25-28-48(92)78-56(42(18)110-74-60(95)59(94)58(93)47(32-89)111-74)71(106)85-55(40(16)91)69(104)84-54(39(15)90)68(103)79-49(34(8)9)72(107)87-29-26-27-46(87)64(99)77-45(31-88)63(98)82-53(38(14)22-4)67(102)86-57-41(17)109-73(108)50(35(10)11)80-61(96)43(23-5)75-65(100)51(36(12)20-2)83-66(101)52(37(13)21-3)81-62(97)44(30-33(6)7)76-70(57)105/h23,33-42,44-47,49-60,74,88-91,93-95H,19-22,24-32H2,1-18H3,(H,75,100)(H,76,105)(H,77,99)(H,78,92)(H,79,103)(H,80,96)(H,81,97)(H,82,98)(H,83,101)(H,84,104)(H,85,106)(H,86,102)/b43-23-/t36-,37-,38-,39+,40+,41+,42+,44?,45-,46+,47+,49+,50-,51-,52+,53+,54-,55-,56+,57?,58+,59-,60+,74-/m0/s1 3D Structure for NP0351408 (Dapalide C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H127N13O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1582.8970 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1581.91169 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6Z,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-ethylidene-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]hexanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6Z,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-ethylidene-3-isopropyl-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]hexanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(=O)N[C@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)=C\C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H127N13O24/c1-19-24-25-28-48(92)78-56(42(18)110-74-60(95)59(94)58(93)47(32-89)111-74)71(106)85-55(40(16)91)69(104)84-54(39(15)90)68(103)79-49(34(8)9)72(107)87-29-26-27-46(87)64(99)77-45(31-88)63(98)82-53(38(14)22-4)67(102)86-57-41(17)109-73(108)50(35(10)11)80-61(96)43(23-5)75-65(100)51(36(12)20-2)83-66(101)52(37(13)21-3)81-62(97)44(30-33(6)7)76-70(57)105/h23,33-42,44-47,49-60,74,88-91,93-95H,19-22,24-32H2,1-18H3,(H,75,100)(H,76,105)(H,77,99)(H,78,92)(H,79,103)(H,80,96)(H,81,97)(H,82,98)(H,83,101)(H,84,104)(H,85,106)(H,86,102)/b43-23-/t36-,37-,38-,39+,40+,41+,42+,44?,45-,46+,47+,49+,50-,51-,52+,53+,54-,55-,56+,57?,58+,59-,60+,74-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HHGSUEHBNGAKME-GMXPEXNHSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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