Showing NP-Card for (7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione (NP0291950)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-09 23:14:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 21:02:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0291950 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)
NP0291950
Mrv2104 05272323353D
90 92 0 0 0 0 999 V2000
2.7623 2.5154 -2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 1.9065 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 2.2777 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 3.1840 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 4.5414 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 5.1506 -0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 5.2696 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 4.7029 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0638 -0.1841 2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0354 0.7496 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 0.4023 -1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 1.5997 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 1.9468 2.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6093 2.8026 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0909 -3.8391 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 -1.3158 4.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 -2.4584 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -2.8635 4.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
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36 86 1 0 0 0 0
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39 90 1 0 0 0 0
M END
3D MOL for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)3D SDF for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)
NP0291950
Mrv2104 05272323353D
90 92 0 0 0 0 999 V2000
2.7623 2.5154 -2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 1.9065 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 2.2777 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 3.1840 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 4.5414 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 5.1506 -0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 5.2696 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 4.7029 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3047 5.0203 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 4.3467 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 3.2945 -1.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0938 3.8560 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 2.0898 -0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0763 1.5469 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 0.9511 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6621 0.2134 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6427 0.0689 1.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1987 -2.1826 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6870 -2.1327 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9664 -2.0293 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 -3.3503 1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 -1.4062 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -2.0641 4.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -0.1841 2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 0.4697 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 -0.0283 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 0.7496 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 0.4023 -1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 1.5997 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 1.9468 2.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 3.4608 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 2.6988 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 1.8619 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 2.8026 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 6.1425 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0463 -2.4584 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
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36 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0291950
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10+,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/s2
> <INCHI_KEY>
YIELQFCSZNNHLS-RMCDBTAXNA-N
> <FORMULA>
C35H45NO9
> <MOLECULAR_WEIGHT>
623.743
> <EXACT_MASS>
623.309432033
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
90
> <JCHEM_AVERAGE_POLARIZABILITY>
65.83039737464256
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20E)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
> <JCHEM_LOGP>
3.2299171600000025
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.778588812658827
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.496775732237177
> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571235080691
> <JCHEM_POLAR_SURFACE_AREA>
181.45999999999998
> <JCHEM_REFRACTIVITY>
175.49640000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20E)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)PDB for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0291950 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 2.762 2.515 -2.228 0.00 0.00 C+0 HETATM 2 C UNK 0 3.091 1.907 -0.889 0.00 0.00 C+0 HETATM 3 C UNK 0 2.501 2.278 0.252 0.00 0.00 C+0 HETATM 4 N UNK 0 1.456 3.184 0.270 0.00 0.00 N+0 HETATM 5 C UNK 0 1.521 4.541 -0.004 0.00 0.00 C+0 HETATM 6 O UNK 0 2.567 5.151 -0.248 0.00 0.00 O+0 HETATM 7 C UNK 0 0.205 5.270 -0.103 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.972 4.703 0.287 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.305 5.020 -0.163 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.665 4.347 -1.287 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.766 3.295 -1.281 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.094 3.856 -0.801 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.219 2.090 -0.450 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.076 1.547 -1.145 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.206 0.951 -0.120 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.662 0.213 -1.383 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.643 0.069 1.033 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.687 -0.661 1.669 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.384 -0.830 0.853 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.962 -1.260 2.277 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.545 -2.010 -0.137 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.892 -2.459 -0.124 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.587 -3.232 -0.091 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.966 -4.190 1.075 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.044 -3.054 -0.078 0.00 0.00 C+0 HETATM 26 O UNK 0 0.483 -4.395 -0.124 0.00 0.00 O+0 HETATM 27 C UNK 0 0.729 -2.265 -1.167 0.00 0.00 C+0 HETATM 28 C UNK 0 0.294 -0.806 -1.347 0.00 0.00 C+0 HETATM 29 C UNK 0 2.199 -2.183 -0.775 0.00 0.00 C+0 HETATM 30 C UNK 0 3.313 -2.380 -1.517 0.00 0.00 C+0 HETATM 31 C UNK 0 3.329 -2.856 -2.928 0.00 0.00 C+0 HETATM 32 C UNK 0 4.687 -2.133 -0.917 0.00 0.00 C+0 HETATM 33 O UNK 0 5.716 -2.560 -1.450 0.00 0.00 O+0 HETATM 34 C UNK 0 4.739 -1.339 0.331 0.00 0.00 C+0 HETATM 35 C UNK 0 4.966 -2.029 1.550 0.00 0.00 C+0 HETATM 36 O UNK 0 5.301 -3.350 1.502 0.00 0.00 O+0 HETATM 37 C UNK 0 4.742 -1.406 2.767 0.00 0.00 C+0 HETATM 38 C UNK 0 5.027 -2.064 4.095 0.00 0.00 C+0 HETATM 39 C UNK 0 4.064 -0.184 2.747 0.00 0.00 C+0 HETATM 40 C UNK 0 3.761 0.470 1.541 0.00 0.00 C+0 HETATM 41 C UNK 0 4.226 -0.028 0.339 0.00 0.00 C+0 HETATM 42 C UNK 0 4.035 0.750 -0.905 0.00 0.00 C+0 HETATM 43 O UNK 0 4.565 0.402 -1.952 0.00 0.00 O+0 HETATM 44 C UNK 0 2.814 1.600 1.560 0.00 0.00 C+0 HETATM 45 O UNK 0 2.248 1.947 2.592 0.00 0.00 O+0 HETATM 46 H UNK 0 3.295 3.461 -2.373 0.00 0.00 H+0 HETATM 47 H UNK 0 1.683 2.699 -2.304 0.00 0.00 H+0 HETATM 48 H UNK 0 3.031 1.862 -3.059 0.00 0.00 H+0 HETATM 49 H UNK 0 0.609 2.803 0.711 0.00 0.00 H+0 HETATM 50 H UNK 0 0.251 6.143 -0.737 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.009 3.847 0.960 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.010 5.080 0.667 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.885 4.160 -2.034 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.897 2.982 -2.329 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.929 3.163 -0.999 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.089 4.072 0.269 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.331 4.787 -1.325 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.853 2.472 0.498 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.238 1.613 -2.105 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.112 1.422 0.303 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.797 -0.127 -1.979 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.226 0.916 -2.017 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.353 -0.626 -1.160 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.367 0.807 1.800 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.234 -1.040 0.947 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.566 -0.206 0.489 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.941 -1.677 2.297 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.681 -1.962 2.725 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.931 -0.388 2.928 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.442 -1.618 -1.138 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.942 -3.384 -0.411 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.840 -3.810 -0.992 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.387 -3.993 1.994 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.760 -5.234 0.779 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.039 -4.163 1.331 0.00 0.00 H+0 HETATM 76 H UNK 0 0.250 -2.660 0.894 0.00 0.00 H+0 HETATM 77 H UNK 0 0.364 -4.726 -1.022 0.00 0.00 H+0 HETATM 78 H UNK 0 0.643 -2.771 -2.130 0.00 0.00 H+0 HETATM 79 H UNK 0 0.983 -0.286 -2.007 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.672 -0.732 -1.824 0.00 0.00 H+0 HETATM 81 H UNK 0 0.314 -0.253 -0.407 0.00 0.00 H+0 HETATM 82 H UNK 0 2.318 -1.917 0.266 0.00 0.00 H+0 HETATM 83 H UNK 0 2.405 -3.361 -3.217 0.00 0.00 H+0 HETATM 84 H UNK 0 3.471 -1.996 -3.598 0.00 0.00 H+0 HETATM 85 H UNK 0 4.137 -3.562 -3.103 0.00 0.00 H+0 HETATM 86 H UNK 0 5.091 -3.839 2.322 0.00 0.00 H+0 HETATM 87 H UNK 0 4.966 -1.316 4.892 0.00 0.00 H+0 HETATM 88 H UNK 0 6.046 -2.458 4.103 0.00 0.00 H+0 HETATM 89 H UNK 0 4.306 -2.864 4.296 0.00 0.00 H+0 HETATM 90 H UNK 0 3.701 0.251 3.672 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 42 CONECT 3 2 4 44 CONECT 4 3 5 49 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 50 CONECT 8 7 9 51 CONECT 9 8 10 52 CONECT 10 9 11 53 CONECT 11 10 12 13 54 CONECT 12 11 55 56 57 CONECT 13 11 14 15 58 CONECT 14 13 59 CONECT 15 13 16 17 60 CONECT 16 15 61 62 63 CONECT 17 15 18 19 64 CONECT 18 17 65 CONECT 19 17 20 21 66 CONECT 20 19 67 68 69 CONECT 21 19 22 23 70 CONECT 22 21 71 CONECT 23 21 24 25 72 CONECT 24 23 73 74 75 CONECT 25 23 26 27 76 CONECT 26 25 77 CONECT 27 25 28 29 78 CONECT 28 27 79 80 81 CONECT 29 27 30 82 CONECT 30 29 31 32 CONECT 31 30 83 84 85 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 41 CONECT 35 34 36 37 CONECT 36 35 86 CONECT 37 35 38 39 CONECT 38 37 87 88 89 CONECT 39 37 40 90 CONECT 40 39 41 44 CONECT 41 40 42 34 CONECT 42 41 43 2 CONECT 43 42 CONECT 44 40 45 3 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 4 CONECT 50 7 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 12 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 20 CONECT 68 20 CONECT 69 20 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 24 CONECT 74 24 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 28 CONECT 80 28 CONECT 81 28 CONECT 82 29 CONECT 83 31 CONECT 84 31 CONECT 85 31 CONECT 86 36 CONECT 87 38 CONECT 88 38 CONECT 89 38 CONECT 90 39 MASTER 0 0 0 0 0 0 0 0 90 0 184 0 END 3D PDB for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)SMILES for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H] INCHI for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)InChI=1/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10+,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/s2 Structure for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)
3D Structure for NP0291950 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H45NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 623.7430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 623.30943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20E)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20E)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10+,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YIELQFCSZNNHLS-RMCDBTAXNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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