[(1R,2S,3S,5R,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 100991759
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,5R,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C25H33NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTXPJDISVMKDJV-SUOXRQNBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.369 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.582 |
| Compound Name | [(1R,2S,3S,5R,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7797009777777786 |
| Inchi | InChI=1S/C25H33NO10/c1-11(2)22(31)16(34-14(27)12-7-6-8-26-12)23(32)17(3)10-21(30)19(22,5)25(23,33)24(36-21)15(28)18(4)13(35-18)9-20(17,24)29/h6-8,11,13,15-16,26,28-33H,9-10H2,1-5H3/t13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,24-,25-/m1/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]6[C@]([C@@H]5O)(O6)C)O)O4)O)C)O)C)O)OC(=O)C7=CC=CN7)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spigelia Anthelmia (Plant) Rel Props:Source_db:cmaup_ingredients