[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
PubChem CID: 11731377
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C32H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRHBNKNLOZFUEA-XVUXQUDTSA-N |
| Fcsp3 | 0.65625 |
| Logs | -2.357 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.999 |
| Compound Name | [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 556.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.179015200000001 |
| Inchi | InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21+,24-,25+,27-,29+,32-/m0/s1 |
| Smiles | C[C@@H]1CC([C@]2(C=C[C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)[C@@H](C1=O)C(=O)O[C@@H]4CC(=O)O[C@@H]4C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients