(1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-hydroxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
PubChem CID: 134149471
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| Compound Synonyms | CHEMBL3936557 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-hydroxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOCQJGXJSZCPPH-RTEIZCIPSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.35 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.032 |
| Compound Name | (1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-hydroxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.657464000000002 |
| Inchi | InChI=1S/C31H48O5/c1-17(2)18-11-14-31(26(34)35)16-15-28(5)19(22(18)31)9-10-21-29(28,6)13-12-20-27(3,4)24(32)23(25(33)36-8)30(20,21)7/h18-24,32H,1,9-16H2,2-8H3,(H,34,35)/t18-,19+,20-,21-,22+,23-,24-,28+,29+,30-,31-/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]([C@@H](C5(C)C)O)C(=O)OC)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients