CID 11969862
PubChem CID: 11969862
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| Compound Synonyms | Nominine, NSC629668, NSC-629668, (1S,4R,8R)-8-(1H-Indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol, 1-Naphthalenol,4a- dimethyl-7-methylene-8a-(4-methyl-3-pentenyl)-, (1.alpha.,4.alpha.,4a.alpha.,8.alpha.,8a.alpha.)-(+)- |
|---|---|
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,8R)-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C28H39NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSSPRCKKWJRAJZ-JFRAZZIDSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.569 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.265 |
| Compound Name | CID 11969862 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.303 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.757681200000001 |
| Inchi | InChI=1S/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27?,28?/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](C2(C1(CCC(=C)[C@H]2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients