Netzahualcoyene
PubChem CID: 21636463
Connections displayed (default: 10).
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| Compound Synonyms | Netzahualcoyene, Vitideasin, 114020-41-6 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,4aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMKHWUBEVSIFHL-HVZOYMJXSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.182 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.865 |
| Compound Name | Netzahualcoyene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.757806000000002 |
| Inchi | InChI=1S/C30H38O4/c1-17-15-27(3)10-11-28(4,26(33)34-7)16-23(27)30(6)13-12-29(5)20(24(17)30)9-8-19-18(2)25(32)22(31)14-21(19)29/h8-9,14,23,32H,10-13,15-16H2,1-7H3/t23-,27-,28-,29-,30+/m1/s1 |
| Smiles | CC1=C2C3=CC=C4C(=C(C(=O)C=C4[C@@]3(CC[C@]2([C@@H]5C[C@](CC[C@@]5(C1)C)(C)C(=O)OC)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Lambertii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thunbergia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Source_db:cmaup_ingredients