Firmianone A
PubChem CID: 11671875
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| Compound Synonyms | firmianone A, CHEMBL503124, (2S,10S,11S,15R)-2,11,24-Trihydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(24),3,5,7,13,16,18,20,22-nonaen-9-one, 863880-01-7 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,10S,11S,15R)-2,11,24-trihydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(24),3,5,7,13,16,18,20,22-nonaen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C36H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZLLZYGSDVIMSE-FFJRUBDJSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.434 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.249 |
| Compound Name | Firmianone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.281686693617023 |
| Inchi | InChI=1S/C36H38O11/c1-17-14-22-24-25(26(38)18-8-4-5-9-19(18)30(24)47-32-29(41)28(40)27(39)23(16-37)46-32)36(45)21-11-7-6-10-20(21)31(42)34(22,35(36,44)15-17)13-12-33(2,3)43/h4-14,22-23,27-29,32,37-41,43-45H,15-16H2,1-3H3/b13-12+/t22-,23-,27-,28+,29-,32+,34-,35+,36+/m1/s1 |
| Smiles | CC1=C[C@@H]2C3=C(C4=CC=CC=C4C(=C3[C@]5(C6=CC=CC=C6C(=O)[C@@]2([C@]5(C1)O)/C=C/C(C)(C)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients