[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 163193499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C30H38N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQSPKGSAHXUJAL-YXLOUDEPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.512 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.418 |
| Compound Name | [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.253 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7583460761904774 |
| Inchi | InChI=1S/C30H38N2O10/c1-15(2)27(37)22(41-21(34)18-9-7-13-32-18)28(38)23(4)14-26(36)24(27,5)30(28,39)29(42-26)19(16(3)10-11-25(23,29)35)40-20(33)17-8-6-12-31-17/h6-9,12-13,15-16,19,22,31-32,35-39H,10-11,14H2,1-5H3/t16-,19+,22+,23-,24-,25-,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1OC(=O)C6=CC=CN6)O4)O)O)OC(=O)C7=CC=CN7)(C(C)C)O)C)O)C)O |
| Nring | 8.0 |
| 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