Showing NP-Card for (2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate (NP0271301)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-08 17:33:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-08 17:33:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0271301 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)
Mrv1652309082219332D
55 62 0 0 1 0 999 V2000
2.1647 -2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 -2.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -2.4703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7358 -2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6878 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -4.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 -4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -5.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 -4.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -1.6546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4103 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 -1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -0.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 1.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4422 2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 2.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 2.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
4 17 1 0 0 0 0
17 18 2 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 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 31 1 0 0 0 0
19 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
3 49 1 0 0 0 0
49 50 2 0 0 0 0
48 51 1 0 0 0 0
43 51 2 0 0 0 0
17 51 1 0 0 0 0
44 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
41 54 1 0 0 0 0
42 55 2 0 0 0 0
37 55 1 0 0 0 0
18 55 1 0 0 0 0
M END
3D MOL for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)3D SDF for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)
Mrv1652309082219332D
55 62 0 0 1 0 999 V2000
2.1647 -2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 -2.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -2.4703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7358 -2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6878 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -4.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 -4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -5.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 -4.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -1.6546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4103 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 -1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -0.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 1.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4422 2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 2.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 2.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
4 17 1 0 0 0 0
17 18 2 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 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 31 1 0 0 0 0
19 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
3 49 1 0 0 0 0
49 50 2 0 0 0 0
48 51 1 0 0 0 0
43 51 2 0 0 0 0
17 51 1 0 0 0 0
44 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
41 54 1 0 0 0 0
42 55 2 0 0 0 0
37 55 1 0 0 0 0
18 55 1 0 0 0 0
M END
> <DATABASE_ID>
NP0271301
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(C[C@H](C)OC(=O)C2=CC=CC=C2)C2=C3C(C[C@H](C)OC(=O)C4=CC=CC=C4)=C(OC)C(=O)C4=C(O)C=C5OCOC6=CC(O)=C(C1=O)C2=C6C5=C34
> <INCHI_IDENTIFIER>
InChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,44-45H,15-16,19H2,1-4H3/t20-,21-/m0/s1
> <INCHI_KEY>
XPMWOYXFKIIBJE-SFTDATJTSA-N
> <FORMULA>
C43H34O12
> <MOLECULAR_WEIGHT>
742.733
> <EXACT_MASS>
742.205026535
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
74.55148288703572
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{21-[(2S)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(23),2,4(22),5,8,10,15,17,20-nonaen-5-yl}propan-2-yl benzoate
> <JCHEM_LOGP>
8.326294643666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.026436982136377
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424397329058229
> <JCHEM_PKA_STRONGEST_BASIC>
3.187000080947288
> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998
> <JCHEM_REFRACTIVITY>
201.75130000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{21-[(2S)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(23),2,4(22),5,8,10,15,17,20-nonaen-5-yl}propan-2-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)PDB for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)HEADER PROTEIN 08-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-SEP-22 0 HETATM 1 C UNK 0 4.041 -5.355 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 2.702 -4.594 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 2.692 -3.054 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.354 -2.293 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.025 -3.071 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.035 -4.611 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.373 -5.373 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.294 -5.390 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.284 -6.930 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 0.055 -7.691 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.613 -7.708 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.603 -9.248 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.931 -10.027 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.270 -9.266 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.280 -7.726 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.951 -6.947 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.344 -0.753 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.005 0.009 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.324 -0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.314 -2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.642 -3.089 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.633 -4.629 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.981 -2.327 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.894 -1.087 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.277 0.324 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.425 -1.258 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.042 -2.669 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.573 -2.840 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -9.486 -1.600 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.869 -0.189 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.338 -0.018 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.662 -0.009 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.991 -0.787 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.330 -0.026 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.672 1.531 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.011 2.293 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.344 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.354 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.692 4.611 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.025 4.629 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.084 3.848 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.324 2.327 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.662 1.566 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.092 2.138 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.330 1.583 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.340 0.043 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 6.678 -0.718 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 4.011 -0.736 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.021 -2.275 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 5.359 -3.037 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 2.672 0.026 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 4.537 3.612 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 3.661 4.879 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 2.124 4.984 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.005 1.549 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 49 CONECT 4 3 5 17 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 11 CONECT 17 4 18 51 CONECT 18 17 19 55 CONECT 19 18 20 32 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 26 CONECT 32 19 33 35 CONECT 33 32 34 CONECT 34 33 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 38 55 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 54 CONECT 42 41 43 55 CONECT 43 42 44 51 CONECT 44 43 45 52 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 51 CONECT 49 48 3 50 CONECT 50 49 CONECT 51 48 43 17 CONECT 52 44 53 CONECT 53 52 54 CONECT 54 53 41 CONECT 55 42 37 18 MASTER 0 0 0 0 0 0 0 0 55 0 124 0 END 3D PDB for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)SMILES for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)COC1=C(C[C@H](C)OC(=O)C2=CC=CC=C2)C2=C3C(C[C@H](C)OC(=O)C4=CC=CC=C4)=C(OC)C(=O)C4=C(O)C=C5OCOC6=CC(O)=C(C1=O)C2=C6C5=C34 INCHI for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)InChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,44-45H,15-16,19H2,1-4H3/t20-,21-/m0/s1 Structure for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate)
3D Structure for NP0271301 ((2s)-1-{21-[(2s)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H34O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 742.7330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 742.20503 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-{21-[(2S)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(23),2,4(22),5,8,10,15,17,20-nonaen-5-yl}propan-2-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-{21-[(2S)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1(23),2,4(22),5,8,10,15,17,20-nonaen-5-yl}propan-2-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(C[C@H](C)OC(=O)C2=CC=CC=C2)C2=C3C(C[C@H](C)OC(=O)C4=CC=CC=C4)=C(OC)C(=O)C4=C(O)C=C5OCOC6=CC(O)=C(C1=O)C2=C6C5=C34 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,44-45H,15-16,19H2,1-4H3/t20-,21-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XPMWOYXFKIIBJE-SFTDATJTSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
