Acerinol
PubChem CID: 73347277
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| Compound Synonyms | Acerinol, B(9a)-Homo-19-norlanost-8-ene-15,25-diol, 3,10:16,23:16,24-triepoxy-, (3beta,15alpha,16alpha)-, 19902-53-5, (1S,2R,3R,7S,9S,12S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol, (1S,2R,3R,7S,9S,12S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo(19.2.1.19,12.01,18.03,17.04,14.07,12)pentacos-4(14)-en-2-ol, CHEMBL2375502 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,3R,7S,9S,12S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSMBCFYTBUXTGE-OZOOACSHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.551 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.064 |
| Compound Name | Acerinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3366966000000025 |
| Inchi | InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CCC5=C([C@@]4([C@H]3O)C)CC[C@@H]6[C@@]7(C5)CC[C@@H](C6(C)C)O7)C)O2)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients