Nootkastatin 2
PubChem CID: 11417100
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| Compound Synonyms | Nootkastatin 2, (6S,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-propan-2-yloxy-6,7,7a,9,10,11-hexahydrobenzo[d][1]benzoxepin-3-ol, (6S,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-propan-2-yloxy-6,7,7a,9,10,11-hexahydrobenzo(d)(1)benzoxepin-3-ol, CHEMBL458910, 757232-75-0 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-propan-2-yloxy-6,7,7a,9,10,11-hexahydrobenzo[d][1]benzoxepin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C23H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQQSNOMAPLESJP-SFYKDHMMSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -6.18 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.814 |
| Compound Name | Nootkastatin 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.489604830769231 |
| Inchi | InChI=1S/C23H36O3/c1-14(2)20-17(24)10-9-16-21(20)26-19(25-15(3)4)13-18-22(5,6)11-8-12-23(16,18)7/h9-10,14-15,18-19,24H,8,11-13H2,1-7H3/t18-,19-,23+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1O[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OC(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Nootkatensis (Plant) Rel Props:Source_db:npass_chem_all