Euphorbia diterpenoid 2
PubChem CID: 10919182
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| Compound Synonyms | Euphorbia diterpenoid 2, CHEBI:65884, (2S,3S,3aR,4R,4aR,5R,8S,8aR,9S,10R,10aR)-3,5,10a-tris(acetyloxy)-9,10-dihydroxy-2,9-dimethyl-8-(prop-1-en-2-yl)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-1H-10,4a-(epoxymethano)benzo[f]azulen-4-yl pyridine-3-carboxylate, [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-4,7,14-triacetyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] pyridine-3-carboxylate, ((1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-4,7,14-triacetyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo(6.6.2.01,10.03,7)hexadec-12-en-2-yl) pyridine-3-carboxylate, (2S,3S,3aR,4R,4aR,5R,8S,8aR,9S,10R,10aR)-3,5,10a-tris(acetyloxy)-9,10-dihydroxy-2,9-dimethyl-8-(prop-1-en-2-yl)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-1H-10,4a-(epoxymethano)benzo(f)azulen-4-yl pyridine-3-carboxylate, Q27134376 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-4,7,14-triacetyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C32H39NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWNQQMAJTFWUKZ-PJWNUARVSA-N |
| Fcsp3 | 0.59375 |
| Logs | -3.733 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.211 |
| Compound Name | Euphorbia diterpenoid 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 613.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 613.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 613.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.446401090909092 |
| Inchi | InChI=1S/C32H39NO11/c1-16(2)22-10-11-23(41-18(4)34)30-15-40-32(39,29(7,38)26(22)30)31(44-20(6)36)13-17(3)25(42-19(5)35)24(31)27(30)43-28(37)21-9-8-12-33-14-21/h8-12,14,17,22-27,38-39H,1,13,15H2,2-7H3/t17-,22+,23+,24+,25-,26-,27+,29-,30+,31+,32+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Decipiens (Plant) Rel Props:Source_db:cmaup_ingredients