(1S,3R,8R,9R,10R,11R,16R)-8-[[(4bS,7S,8aS)-7-ethenyl-2-hydroxy-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthren-3-yl]oxy]-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one
PubChem CID: 139051431
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| Compound Synonyms | CHEMBL4176381 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,8R,9R,10R,11R,16R)-8-[[(4bS,7S,8aS)-7-ethenyl-2-hydroxy-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthren-3-yl]oxy]-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C39H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLMQRBNWCJKNIX-RFMZVPPXSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -5.405 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.44 |
| Compound Name | (1S,3R,8R,9R,10R,11R,16R)-8-[[(4bS,7S,8aS)-7-ethenyl-2-hydroxy-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthren-3-yl]oxy]-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.102768466666667 |
| Inchi | InChI=1S/C39H52O6/c1-9-35(6)17-18-36(7)23(20-35)11-12-24-21(2)29(40)26(19-25(24)36)43-39-28(22(3)33(42)45-39)32-38(44-32)16-13-27-34(4,5)14-10-15-37(27,8)30(38)31(39)41/h9,19,23,27,30-32,40-41H,1,10-18,20H2,2-8H3/t23-,27+,30-,31+,32+,35-,36-,37+,38-,39+/m0/s1 |
| Smiles | CC1=C2CC[C@H]3C[C@@](CC[C@@]3(C2=CC(=C1O)O[C@]45[C@@H]([C@H]6[C@@]7(CCCC([C@H]7CC[C@@]68[C@@H](C4=C(C(=O)O5)C)O8)(C)C)C)O)C)(C)C=C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients