Firmianone B
PubChem CID: 11664666
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| Compound Synonyms | firmianone B, CHEMBL486588, (2S,10S,11S,15R)-2,7,11,24-Tetrahydroxy-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(8),4,6,13,16,18,20,22-nonaen-9-one, 863880-02-8 |
|---|---|
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,10S,11S,15R)-2,7,11,24-tetrahydroxy-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(8),4,6,13,16,18,20,22-nonaen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C36H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKPCKVUULUVUKJ-ZIOOKIDSSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.321 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.907 |
| Compound Name | Firmianone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.501632266666669 |
| Inchi | InChI=1S/C36H38O12/c1-16-13-20-24-25(26(39)17-7-4-5-8-18(17)30(24)48-32-29(42)28(41)27(40)22(15-37)47-32)36(46)19-9-6-10-21(38)23(19)31(43)34(20,35(36,45)14-16)12-11-33(2,3)44/h4-13,20,22,27-29,32,37-42,44-46H,14-15H2,1-3H3/b12-11+/t20-,22-,27-,28+,29-,32+,34-,35+,36+/m1/s1 |
| Smiles | CC1=C[C@@H]2C3=C(C4=CC=CC=C4C(=C3[C@]5(C6=C(C(=CC=C6)O)C(=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