Showing NP-Card for tychonamide D (NP0351184)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-06-28 07:00:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-10-30 03:35:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351184 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4174 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tychonamide D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on tychonamide D. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0351184 (tychonamide D)
Mrv2104 01022300102D
107112 0 0 1 0 999 V2000
0.2045 -0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1592 0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4942 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 2.0397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.8687 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 2.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.9209 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8732 3.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4226 8.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0351184 (tychonamide D)
Mrv2104 01022300102D
107112 0 0 1 0 999 V2000
0.2045 -0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1592 0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 1.7888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4942 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 2.0397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.8687 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 2.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0321 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5269 4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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95100 1 0 0 0 0
94101 2 0 0 0 0
91102 2 0 0 0 0
90103 1 1 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
105107 2 0 0 0 0
M END
> <DATABASE_ID>
NP0351184
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@H](C)CN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](O)[C@@H](C[C@H](C[C@H](O)CC2=CC=CC=C2)OC(=O)[C@H](CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O
> <INCHI_IDENTIFIER>
InChI=1S/C74H109N13O20/c1-11-42(6)61-69(100)81-54(39-88)66(97)77-50(12-2)65(96)83-62(43(7)89)70(101)79-52(27-24-45-22-25-48(106-10)26-23-45)72(103)85-30-16-20-55(85)67(98)80-53(36-49(35-47(91)34-46-18-14-13-15-19-46)107-74(105)58(32-40(3)4)84(9)44(8)90)63(94)71(102)78-51(28-29-59(75)92)64(95)76-37-60(93)87-38-41(5)33-57(87)73(104)86-31-17-21-56(86)68(99)82-61/h12-15,18-19,22-23,25-26,40-43,47,49,51-58,61-63,88-89,91,94H,11,16-17,20-21,24,27-39H2,1-10H3,(H2,75,92)(H,76,95)(H,77,97)(H,78,102)(H,79,101)(H,80,98)(H,81,100)(H,82,99)(H,83,96)/b50-12+/t41-,42-,43+,47?,49-,51+,52+,53+,54-,55-,56-,57-,58-,61?,62-,63-/m0/s1
> <INCHI_KEY>
XIHOEAJQRGCNMS-QOEJUXSUSA-N
> <FORMULA>
C74H109N13O20
> <MOLECULAR_WEIGHT>
1500.757
> <EXACT_MASS>
1499.791182962
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
155.77088573732306
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R)-1-[(3S,5S,12R,15S,16R,19S,25R,28S,31E,34S,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl (2S)-4-methyl-2-(N-methylacetamido)pentanoate
> <JCHEM_LOGP>
-3.2394655633333302
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.708576558310272
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.29610767124543
> <JCHEM_PKA_STRONGEST_BASIC>
-3.860435485520514
> <JCHEM_POLAR_SURFACE_AREA>
473.57999999999987
> <JCHEM_REFRACTIVITY>
386.06399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-1-[(3S,5S,12R,15S,16R,19S,25R,28S,31E,34S,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl (2S)-4-methyl-2-(N-methylacetamido)pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351184 (tychonamide D)HEADER PROTEIN 02-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-JAN-23 0 HETATM 1 O UNK 0 0.382 -0.463 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.735 0.396 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.168 1.828 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.297 1.146 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 0.873 3.339 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.923 3.115 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.504 3.807 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.070 3.249 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.355 4.242 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.714 5.134 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.527 3.753 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.319 2.195 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.895 1.608 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.539 1.256 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -7.230 6.749 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -6.583 8.283 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.876 6.958 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.147 6.017 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.678 8.319 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -4.107 5.271 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.697 5.513 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.087 6.159 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.048 6.382 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 0.487 6.958 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.112 5.935 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.464 6.671 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.778 5.868 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.740 4.328 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.387 3.592 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.073 4.395 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 0.861 4.879 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 1.132 6.395 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.677 7.835 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.179 8.190 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.053 9.725 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.474 10.319 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 2.478 9.151 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 3.506 10.297 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.728 11.235 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.016 12.569 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.629 13.950 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.804 15.203 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.265 15.144 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.445 16.447 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.163 17.809 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 1.387 19.226 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.885 20.721 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.701 17.868 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.522 16.565 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 6.101 11.932 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 7.579 12.365 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.111 12.519 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 10.646 12.389 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 12.130 11.979 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.514 11.303 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 14.750 10.385 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 15.797 9.255 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 16.617 7.952 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 17.185 6.520 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 17.480 5.008 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.492 3.469 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 17.221 1.953 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 16.675 0.512 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 15.875 -0.803 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 17.283 -1.427 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.124 -2.959 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.619 -3.282 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 14.846 -1.949 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 13.625 -2.887 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 14.513 -4.260 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 18.273 0.045 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 19.236 3.329 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 20.791 2.554 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 22.441 2.727 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 19.783 4.855 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 19.210 4.961 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 18.183 8.734 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 19.874 8.742 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 16.978 10.437 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 14.242 12.911 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 13.464 14.576 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 13.065 13.356 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 9.456 14.273 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 9.074 15.924 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 10.538 15.541 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 7.705 14.004 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 2.472 11.564 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -0.618 7.415 0.000 0.00 0.00 O+0 HETATM 89 N UNK 0 2.556 -0.907 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 3.602 -2.037 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 4.839 -2.955 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 6.222 -3.631 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 7.707 -4.041 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 9.241 -4.171 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 10.774 -4.017 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 12.252 -3.584 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 13.120 -4.856 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 12.179 -6.075 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 12.130 -7.680 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 10.729 -5.556 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 9.082 -5.834 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 4.220 -4.509 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 2.365 -3.313 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.776 -4.006 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -0.496 -5.118 0.000 0.00 0.00 C+0 HETATM 106 N UNK 0 -0.794 -6.649 0.000 0.00 0.00 N+0 HETATM 107 O UNK 0 -2.138 -4.981 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 89 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 31 CONECT 6 5 7 CONECT 7 6 8 21 CONECT 8 7 9 CONECT 9 8 10 20 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 10 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 9 CONECT 21 7 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 25 CONECT 31 5 32 CONECT 32 31 33 88 CONECT 33 32 34 37 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 33 38 CONECT 38 37 39 87 CONECT 39 38 40 50 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 49 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 CONECT 49 48 42 CONECT 50 39 51 CONECT 51 50 52 86 CONECT 52 51 53 83 CONECT 53 52 54 CONECT 54 53 55 82 CONECT 55 54 56 80 CONECT 56 55 57 CONECT 57 56 58 79 CONECT 58 57 59 77 CONECT 59 58 60 CONECT 60 59 61 76 CONECT 61 60 62 72 CONECT 62 61 63 CONECT 63 62 64 71 CONECT 64 63 65 68 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 64 69 CONECT 69 68 70 96 CONECT 70 69 CONECT 71 63 CONECT 72 61 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 CONECT 76 60 CONECT 77 58 78 CONECT 78 77 CONECT 79 57 CONECT 80 55 81 CONECT 81 80 CONECT 82 54 CONECT 83 52 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 51 CONECT 87 38 CONECT 88 32 CONECT 89 2 90 CONECT 90 89 91 103 CONECT 91 90 92 102 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 101 CONECT 95 94 96 100 CONECT 96 95 69 97 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 95 CONECT 101 94 CONECT 102 91 CONECT 103 90 104 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 MASTER 0 0 0 0 0 0 0 0 107 0 224 0 END SMILES for NP0351184 (tychonamide D)CC[C@H](C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@H](C)CN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](O)[C@@H](C[C@H](C[C@H](O)CC2=CC=CC=C2)OC(=O)[C@H](CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O INCHI for NP0351184 (tychonamide D)InChI=1S/C74H109N13O20/c1-11-42(6)61-69(100)81-54(39-88)66(97)77-50(12-2)65(96)83-62(43(7)89)70(101)79-52(27-24-45-22-25-48(106-10)26-23-45)72(103)85-30-16-20-55(85)67(98)80-53(36-49(35-47(91)34-46-18-14-13-15-19-46)107-74(105)58(32-40(3)4)84(9)44(8)90)63(94)71(102)78-51(28-29-59(75)92)64(95)76-37-60(93)87-38-41(5)33-57(87)73(104)86-31-17-21-56(86)68(99)82-61/h12-15,18-19,22-23,25-26,40-43,47,49,51-58,61-63,88-89,91,94H,11,16-17,20-21,24,27-39H2,1-10H3,(H2,75,92)(H,76,95)(H,77,97)(H,78,102)(H,79,101)(H,80,98)(H,81,100)(H,82,99)(H,83,96)/b50-12+/t41-,42-,43+,47?,49-,51+,52+,53+,54-,55-,56-,57-,58-,61?,62-,63-/m0/s1 3D Structure for NP0351184 (tychonamide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H109N13O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1500.7570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1499.79118 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R)-1-[(3S,5S,12R,15S,16R,19S,25R,28S,31E,34S,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl (2S)-4-methyl-2-(N-methylacetamido)pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R)-1-[(3S,5S,12R,15S,16R,19S,25R,28S,31E,34S,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl (2S)-4-methyl-2-(N-methylacetamido)pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@H](C)CN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](O)[C@@H](C[C@H](C[C@H](O)CC2=CC=CC=C2)OC(=O)[C@H](CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H109N13O20/c1-11-42(6)61-69(100)81-54(39-88)66(97)77-50(12-2)65(96)83-62(43(7)89)70(101)79-52(27-24-45-22-25-48(106-10)26-23-45)72(103)85-30-16-20-55(85)67(98)80-53(36-49(35-47(91)34-46-18-14-13-15-19-46)107-74(105)58(32-40(3)4)84(9)44(8)90)63(94)71(102)78-51(28-29-59(75)92)64(95)76-37-60(93)87-38-41(5)33-57(87)73(104)86-31-17-21-56(86)68(99)82-61/h12-15,18-19,22-23,25-26,40-43,47,49,51-58,61-63,88-89,91,94H,11,16-17,20-21,24,27-39H2,1-10H3,(H2,75,92)(H,76,95)(H,77,97)(H,78,102)(H,79,101)(H,80,98)(H,81,100)(H,82,99)(H,83,96)/b50-12+/t41-,42-,43+,47?,49-,51+,52+,53+,54-,55-,56-,57-,58-,61?,62-,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XIHOEAJQRGCNMS-QOEJUXSUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||