(2R,3S,4R,7R)-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-3-(methylideneamino)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol
PubChem CID: 162915389
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| Topological Polar Surface Area | 48.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4R,7R)-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-3-(methylideneamino)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C26H34N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZBHKWHZOFBSGI-XQHQYKGYSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.86 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.733 |
| Compound Name | (2R,3S,4R,7R)-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-3-(methylideneamino)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.267 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8009953724137935 |
| Inchi | InChI=1S/C26H34N2O/c1-9-23(3,4)21-20-19-16(12-11-13-17(19)28-21)24(5,6)18-14-15-25(7,10-2)22(27-8)26(18,20)29/h9-13,18,22,28-29H,1-2,8,14-15H2,3-7H3/t18-,22+,25+,26-/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@]([C@H]1N=C)(C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)O)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients