[(1R,2R,3S,4S,6S,7R,9S,10S,11S,12S,13R,14S)-2,4,6,9,11,14-hexahydroxy-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: 101177510
Connections displayed (default: 10).
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| Topological Polar Surface Area | 173.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3S,4S,6S,7R,9S,10S,11S,12S,13R,14S)-2,4,6,9,11,14-hexahydroxy-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 | -0.4 |
| Molecular Formula | C25H35NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATCULRCRYDRGDU-MPGCBWONSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.271 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.516 |
| Compound Name | [(1R,2R,3S,4S,6S,7R,9S,10S,11S,12S,13R,14S)-2,4,6,9,11,14-hexahydroxy-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 | 493.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.231 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 493.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.508642885714287 |
| Inchi | InChI=1S/C25H35NO9/c1-11(2)23(32)17(34-18(29)13-7-6-8-26-13)15-19(4)10-22(31)20(23,5)24(15,33)25(35-22)16(28)12(3)14(27)9-21(19,25)30/h6-8,11-12,14-17,26-28,30-33H,9-10H2,1-5H3/t12-,14-,15-,16+,17-,19+,20-,21-,22-,23+,24-,25+/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@@]2([C@@]3(C[C@]4([C@@]5([C@@]([C@H]3[C@@H]([C@@]5(C(C)C)O)OC(=O)C6=CC=CN6)([C@]2([C@@H]1O)O4)O)C)O)C)O)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