Showing NP-Card for (1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone (NP0242467)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-07 02:47:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-07 02:47:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0242467 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)
Mrv1652309072204472D
53 62 0 0 1 0 999 V2000
4.0572 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -2.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 -3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -3.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -4.7709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5134 -5.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -4.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -3.5227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9237 -3.0852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7215 -2.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 -3.3519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7228 -3.6258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1791 -3.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -4.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -5.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 -6.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 -6.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -7.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -7.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 -7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3597 -6.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 -7.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 -5.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 -4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -3.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -4.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 -2.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 -2.5690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2411 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 -3.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2985 -2.7977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4867 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -5.5623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5392 -6.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 -5.5865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3411 -4.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7863 -5.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -4.3407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0396 -4.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 -3.5130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1271 -3.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -2.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6085 -1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 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 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
14 36 1 0 0 0 0
18 37 1 0 0 0 0
37 38 1 6 0 0 0
39 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
9 40 1 0 0 0 0
17 40 1 0 0 0 0
40 41 1 6 0 0 0
6 42 1 0 0 0 0
42 43 1 6 0 0 0
44 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
5 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
3 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
2 52 1 0 0 0 0
52 53 2 0 0 0 0
M END
3D MOL for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)3D SDF for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)
Mrv1652309072204472D
53 62 0 0 1 0 999 V2000
4.0572 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -2.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 -3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -3.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -4.7709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5134 -5.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -4.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -3.5227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9237 -3.0852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7215 -2.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 -3.3519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7228 -3.6258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1791 -3.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -4.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -5.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 -6.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 -6.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -7.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -7.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 -7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3597 -6.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 -7.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 -5.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 -4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -3.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -4.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 -2.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 -2.5690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2411 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 -3.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2985 -2.7977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4867 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -5.5623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5392 -6.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 -5.5865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3411 -4.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7863 -5.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -4.3407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0396 -4.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 -3.5130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1271 -3.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -2.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6085 -1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 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 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
14 36 1 0 0 0 0
18 37 1 0 0 0 0
37 38 1 6 0 0 0
39 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
9 40 1 0 0 0 0
17 40 1 0 0 0 0
40 41 1 6 0 0 0
6 42 1 0 0 0 0
42 43 1 6 0 0 0
44 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
5 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
3 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
2 52 1 0 0 0 0
52 53 2 0 0 0 0
M END
> <DATABASE_ID>
NP0242467
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C(C)=C/COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@]2(O)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34-,35+,36+,37+,38-,39-/m1/s1
> <INCHI_KEY>
VAOZXVGMCZGLOH-AQJWSYAUSA-N
> <FORMULA>
C39H42O14
> <MOLECULAR_WEIGHT>
734.751
> <EXACT_MASS>
734.257456032
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
73.78581611268746
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8S,9R,10R,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone
> <JCHEM_LOGP>
0.37001584866666404
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.144163027568005
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280872425323128
> <JCHEM_PKA_STRONGEST_BASIC>
-3.275099914847819
> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996
> <JCHEM_REFRACTIVITY>
178.29350000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8S,9R,10R,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)PDB for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 7.573 -2.788 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.399 -4.489 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.342 -6.028 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.834 -6.683 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.829 -8.140 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.490 -8.906 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 4.692 -10.154 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 4.155 -8.123 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.980 -6.576 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.458 -5.759 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 6.947 -5.598 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.648 -4.342 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 9.274 -3.101 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.654 -3.350 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.075 -4.193 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.388 -4.326 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.857 -6.257 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.349 -6.768 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.334 -7.298 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.616 -8.371 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.167 -9.879 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 2.926 -11.278 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 1.534 -12.171 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 3.850 -12.570 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.769 -13.807 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.111 -13.537 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.702 -13.616 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 8.138 -12.935 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 9.440 -12.024 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 10.679 -13.191 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 9.973 -10.533 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.402 -9.041 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.000 -7.188 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 7.664 -7.872 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 9.289 -5.256 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 8.476 -3.641 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.085 -4.795 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.450 -4.913 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.420 -6.184 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.424 -5.222 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.775 -3.583 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.876 -10.383 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.607 -11.739 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 7.415 -10.428 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.103 -8.970 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.934 -10.737 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.674 -8.103 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 11.274 -8.774 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 9.788 -6.558 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 11.437 -7.036 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.739 -5.346 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 9.880 -4.068 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 10.469 -2.213 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 52 CONECT 3 2 4 49 CONECT 4 3 5 10 CONECT 5 4 6 45 CONECT 6 5 7 8 42 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 40 CONECT 10 9 4 11 15 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 36 CONECT 15 14 10 16 CONECT 16 15 17 CONECT 17 16 18 40 CONECT 18 17 19 20 37 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 14 CONECT 37 18 38 39 CONECT 38 37 39 CONECT 39 38 37 40 CONECT 40 39 9 17 41 CONECT 41 40 CONECT 42 6 43 44 CONECT 43 42 44 CONECT 44 43 42 45 CONECT 45 44 5 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 3 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 2 53 CONECT 53 52 MASTER 0 0 0 0 0 0 0 0 53 0 124 0 END 3D PDB for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)SMILES for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C(C)=C/COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@]2(O)OC1=O INCHI for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34-,35+,36+,37+,38-,39-/m1/s1 Structure for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)
3D Structure for NP0242467 ((1s,2s,4s,5s,7r,8s,9r,10r,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C39H42O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 734.7510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 734.25746 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,4S,5S,7R,8S,9R,10R,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,4S,5S,7R,8S,9R,10R,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C(C)=C/COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@]2(O)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34-,35+,36+,37+,38-,39-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VAOZXVGMCZGLOH-AQJWSYAUSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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