[(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-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: 101177507
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-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 | -1.1 |
| Molecular Formula | C26H37NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSPUHZSTRIPYQT-FZBHLKDRSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.643 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.694 |
| Compound Name | [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-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 | 523.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.242 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 523.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.137989800000001 |
| Inchi | InChI=1S/C26H37NO10/c1-13(2)23(32)17(36-15(28)14-8-7-11-27-14)24(33)19(4)12-22(31)20(23,5)26(24,34)25(37-22)16(35-6)18(3,29)9-10-21(19,25)30/h7-8,11,13,16-17,27,29-34H,9-10,12H2,1-6H3/t16-,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(CC[C@@]([C@@H]5OC)(C)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