[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8-diacetyloxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 44179420
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL553637 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8-diacetyloxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C34H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNFBPLJSOTXQEI-KKQUAPKMSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -4.606 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.582 |
| Compound Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8-diacetyloxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.920838400000002 |
| Inchi | InChI=1S/C34H46O10/c1-12-16(3)30(38)42-25-18(5)14-34-29(43-31(39)17(4)13-2)19(6)15-33(34,44-34)28(37)20(7)26(40-21(8)35)23-24(32(23,10)11)27(25)41-22(9)36/h12-14,19-20,23-27,29H,15H2,1-11H3/b16-12+,17-13+,18-14+/t19-,20+,23-,24+,25+,26+,27-,29-,33-,34-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]\1[C@H]([C@H]2[C@H](C2(C)C)[C@@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\C)OC(=O)/C(=C/C)/C)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all