Euphorbia diterpenoid 3
PubChem CID: 70697750
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| Compound Synonyms | Euphorbia diterpenoid 3, CHEBI:65885, (2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,6-bis(acetyloxy)-5a-[(acetyloxy)methyl]-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azulen-7-yl benzoate, ((1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo(7.6.1.03,7.012,16)hexadec-13-en-4-yl) benzoate, (2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,6-bis(acetyloxy)-5a-((acetyloxy)methyl)-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo(cd)cyclopenta(g)azulen-7-yl benzoate, [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-4-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C33H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFNDYVPJVITXJR-JVQHIIJCSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.256 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.301 |
| Compound Name | Euphorbia diterpenoid 3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.931675490909092 |
| Inchi | InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)43-28(37)21-11-9-8-10-12-21)27(42-20(4)36)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4([C@@H](C=C[C@H]5[C@H]4[C@@](C2=O)(OC5(C)C)C)OC(=O)C)COC(=O)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Decipiens (Plant) Rel Props:Source_db:cmaup_ingredients