(1R,2R,7S,8S,15S,17R,20R,21R,24S,27R,28R,29R,32R)-7-(3,4-dihydroxyphenyl)-8,11-dihydroxy-1,16,16,20,21-pentamethyl-3-oxo-27-prop-1-en-2-yl-6,14-dioxaoctacyclo[15.15.0.02,15.04,13.05,10.020,32.021,29.024,28]dotriaconta-4(13),5(10),11-triene-24-carboxylic acid
PubChem CID: 132967447
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4090288 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2R,7S,8S,15S,17R,20R,21R,24S,27R,28R,29R,32R)-7-(3,4-dihydroxyphenyl)-8,11-dihydroxy-1,16,16,20,21-pentamethyl-3-oxo-27-prop-1-en-2-yl-6,14-dioxaoctacyclo[15.15.0.02,15.04,13.05,10.020,32.021,29.024,28]dotriaconta-4(13),5(10),11-triene-24-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C45H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXGHREWEZRKXDP-AHNAERIYSA-N |
| Fcsp3 | 0.6444444444444445 |
| Logs | -3.834 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.13 |
| Compound Name | (1R,2R,7S,8S,15S,17R,20R,21R,24S,27R,28R,29R,32R)-7-(3,4-dihydroxyphenyl)-8,11-dihydroxy-1,16,16,20,21-pentamethyl-3-oxo-27-prop-1-en-2-yl-6,14-dioxaoctacyclo[15.15.0.02,15.04,13.05,10.020,32.021,29.024,28]dotriaconta-4(13),5(10),11-triene-24-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.202535244444448 |
| Inchi | InChI=1S/C45H56O9/c1-21(2)23-12-15-45(40(51)52)17-16-42(5)25(34(23)45)9-11-32-43(42,6)14-13-31-41(3,4)39-35(44(31,32)7)36(50)33-30(53-39)20-27(47)24-19-29(49)37(54-38(24)33)22-8-10-26(46)28(48)18-22/h8,10,18,20,23,25,29,31-32,34-35,37,39,46-49H,1,9,11-17,19H2,2-7H3,(H,51,52)/t23-,25+,29-,31-,32-,34+,35-,37-,39-,42+,43+,44-,45-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]6[C@@H](C5(C)C)OC7=C(C6=O)C8=C(C[C@@H]([C@@H](O8)C9=CC(=C(C=C9)O)O)O)C(=C7)O)C)C)C(=O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients