[(1R,2S,3R,4S,6S,7S,9S,10S,11S,12R,13S,14R)-3,4,6,9,11,13,14-heptahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 101177508
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3R,4S,6S,7S,9S,10S,11S,12R,13S,14R)-3,4,6,9,11,13,14-heptahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C26H37NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHMHQQMOGMCRFI-XUJPOHQMSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.337 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.356 |
| Compound Name | [(1R,2S,3R,4S,6S,7S,9S,10S,11S,12R,13S,14R)-3,4,6,9,11,13,14-heptahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-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 | 539.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.237 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 539.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6171520210526327 |
| Inchi | InChI=1S/C26H37NO11/c1-12(2)23(33)17(37-15(29)13-8-7-9-27-13)24(34)18(3)11-22(32)20(23,5)26(24,35)25(38-22)16(36-6)19(4,30)14(28)10-21(18,25)31/h7-9,12,14,16-17,27-28,30-35H,10-11H2,1-6H3/t14-,16-,17+,18-,19+,20-,21-,22-,23+,24+,25+,26+/m0/s1 |
| Smiles | CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(C[C@@H]([C@@]([C@@H]5OC)(C)O)O)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