[(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-7,10-dimethyl-3-methylidene-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 163193672
Connections displayed (default: 10).
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| Topological Polar Surface Area | 193.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-7,10-dimethyl-3-methylidene-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C25H33NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVUNMRMTAXARBS-YSOSZROBSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.176 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.139 |
| Compound Name | [(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-7,10-dimethyl-3-methylidene-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.21 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 507.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6444009777777786 |
| Inchi | InChI=1S/C25H33NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,13,15,17,26-28,30-34H,1,7-8,10-11H2,2-4H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1 |
| Smiles | C[C@@H](CO)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CCC(=C)[C@H]5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenoxys Odorata (Plant) Rel Props:Source_db:cmaup_ingredients