Showing NP-Card for (1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol (NP0153073)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-02 09:40:29 UTC | |||||||||||||||
| Updated at | 2022-09-02 09:40:29 UTC | |||||||||||||||
| NP-MRD ID | NP0153073 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)
Mrv1652309022211402D
35 39 0 0 1 0 999 V2000
-0.3121 -2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 -2.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2949 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 -0.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -2.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7399 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 -0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 -0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5161 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 -4.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 -3.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 -3.3642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3550 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8589 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 -1.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6579 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 1 0 0 0
34 33 1 6 0 0 0
3 34 1 0 0 0 0
14 34 1 0 0 0 0
29 35 1 0 0 0 0
16 35 1 0 0 0 0
M END
3D MOL for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)3D SDF for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)
Mrv1652309022211402D
35 39 0 0 1 0 999 V2000
-0.3121 -2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 -2.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2949 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 -0.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -2.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7399 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 -0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 -0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5161 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 -4.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 -3.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 -3.3642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3550 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8589 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 -1.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6579 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 1 0 0 0
34 33 1 6 0 0 0
3 34 1 0 0 0 0
14 34 1 0 0 0 0
29 35 1 0 0 0 0
16 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0153073
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1[C@@H]2CN3C[C@]4(CN5CC\C=C\C=C/C=C/CC=C1[C@H]5C[C@H]24)CCCCCCCCCCCC3
> <INCHI_IDENTIFIER>
InChI=1S/C32H50N2O/c35-31-27-19-15-11-7-3-6-10-14-18-22-34-26-32-20-16-12-8-4-1-2-5-9-13-17-21-33(25-32)24-28(31)29(32)23-30(27)34/h3,6-7,10-11,14,19,28-31,35H,1-2,4-5,8-9,12-13,15-18,20-26H2/b6-3-,11-7+,14-10+,27-19?/t28-,29-,30-,31+,32+/m1/s1
> <INCHI_KEY>
DWPHQXKFRKSKCQ-JNELHRLUSA-N
> <FORMULA>
C32H50N2O
> <MOLECULAR_WEIGHT>
478.765
> <EXACT_MASS>
478.392314238
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
102.9701245481404
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,4R,8E,10Z,12E,17R,18S)-5,20-diazapentacyclo[18.12.1.1^{1,5}.0^{2,18}.0^{4,16}]tetratriaconta-8,10,12,15-tetraen-17-ol
> <ALOGPS_LOGP>
6.71
> <JCHEM_LOGP>
6.238244512000001
> <ALOGPS_LOGS>
-5.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.26524961556116
> <JCHEM_PKA_STRONGEST_BASIC>
10.327902448618245
> <JCHEM_POLAR_SURFACE_AREA>
26.71
> <JCHEM_REFRACTIVITY>
153.69539999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.99e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,8E,10Z,12E,17R,18S)-5,20-diazapentacyclo[18.12.1.1^{1,5}.0^{2,18}.0^{4,16}]tetratriaconta-8,10,12,15-tetraen-17-ol
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)PDB for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)HEADER PROTEIN 02-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-SEP-22 0 HETATM 1 O UNK 0 -0.583 -4.802 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 0.946 -4.987 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.417 -3.767 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.446 -5.158 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.298 -6.379 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.983 -6.380 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.917 -5.153 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.370 -4.708 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.265 -3.194 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.984 -2.422 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.532 -0.947 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.267 0.218 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.815 -0.329 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 3.883 -1.854 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 2.662 -2.426 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.987 -4.259 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.115 -2.943 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.507 -1.313 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.706 0.088 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.327 -0.087 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.619 -1.057 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.297 -2.540 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.703 -4.116 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.861 -5.728 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.442 -7.269 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.159 -8.195 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.583 -8.022 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.989 -8.271 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 4.618 -7.333 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 2.989 -7.507 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.906 -6.280 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.529 -5.017 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.603 -3.330 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.700 -3.256 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.961 -5.548 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 31 CONECT 3 2 4 34 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 34 CONECT 15 14 16 CONECT 16 15 17 32 35 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 CONECT 31 30 2 32 CONECT 32 31 16 33 CONECT 33 32 34 CONECT 34 33 3 14 CONECT 35 29 16 MASTER 0 0 0 0 0 0 0 0 35 0 78 0 END 3D PDB for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)SMILES for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)O[C@@H]1[C@@H]2CN3C[C@]4(CN5CC\C=C\C=C/C=C/CC=C1[C@H]5C[C@H]24)CCCCCCCCCCCC3 INCHI for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)InChI=1S/C32H50N2O/c35-31-27-19-15-11-7-3-6-10-14-18-22-34-26-32-20-16-12-8-4-1-2-5-9-13-17-21-33(25-32)24-28(31)29(32)23-30(27)34/h3,6-7,10-11,14,19,28-31,35H,1-2,4-5,8-9,12-13,15-18,20-26H2/b6-3-,11-7+,14-10+,27-19?/t28-,29-,30-,31+,32+/m1/s1 Structure for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol)
3D Structure for NP0153073 ((1s,2r,4r,8e,10z,12e,15e,17r,18s)-5,20-diazapentacyclo[18.12.1.1¹,⁵.0²,¹⁸.0⁴,¹⁶]tetratriaconta-8,10,12,15-tetraen-17-ol) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C32H50N2O | |||||||||||||||
| Average Mass | 478.7650 Da | |||||||||||||||
| Monoisotopic Mass | 478.39231 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | O[C@@H]1[C@@H]2CN3C[C@]4(CN5CC\C=C\C=C/C=C/CC=C1[C@H]5C[C@H]24)CCCCCCCCCCCC3 | |||||||||||||||
| InChI Identifier | InChI=1S/C32H50N2O/c35-31-27-19-15-11-7-3-6-10-14-18-22-34-26-32-20-16-12-8-4-1-2-5-9-13-17-21-33(25-32)24-28(31)29(32)23-30(27)34/h3,6-7,10-11,14,19,28-31,35H,1-2,4-5,8-9,12-13,15-18,20-26H2/b6-3-,11-7+,14-10+,27-19?/t28-,29-,30-,31+,32+/m1/s1 | |||||||||||||||
| InChI Key | DWPHQXKFRKSKCQ-JNELHRLUSA-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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