2H-10,4a-(Epoxymethano)phenanthren-12-one, 9-amino-1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-(4aalpha,9alpha,10alpha,10abeta))-
PubChem CID: 5320998
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| Compound Synonyms | 2H-10,4a-(Epoxymethano)phenanthren-12-one, 9-amino-1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-(4aalpha,9alpha,10alpha,10abeta))-, 3650-11-1, DTXSID20957805, 7-Amino-11,12-dihydroxy-6,20-epoxyabieta-8,11,13-trien-20-one |
|---|---|
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10R)-8-amino-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFXKGLBUURRKEA-SGVSLTFPSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.655 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.479 |
| Compound Name | 2H-10,4a-(Epoxymethano)phenanthren-12-one, 9-amino-1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-(4aalpha,9alpha,10alpha,10abeta))- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 345.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.077821800000001 |
| Inchi | InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3/t13?,16?,17-,20?/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(C3[C@H]4C2(CCCC4(C)C)C(=O)O3)N)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients