Antiquol B
PubChem CID: 44584150
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| Compound Synonyms | ANTIQUOL B, (1R,2S,5S,10S,11R,14S,15S)-1,6,6,11,15-Pentamethyl-14-((2R)-6-methylhept-5-en-2-yl)tetracyclo(8.7.0.0,.0,)heptadec-7-en-5-yl acetic acid, (1R,2S,5S,10S,11R,14S,15S)-1,6,6,11,15-Pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl acetic acid, (3S,8R,9R,10R,13S,14R,17S)-4,4,9,10,13,14-hexamethyl-17-((2R)-6-methylhept-5-en-2-yl)-1,2,3,7,8,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-ol, (3S,8R,9R,10R,13S,14R,17S)-4,4,9,10,13,14-hexamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, CHEMBL464989 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8R,9R,10R,13S,14R,17S)-4,4,9,10,13,14-hexamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.8 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGZKGYNMLKSNIH-VHOPJRGESA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -6.774 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.696 |
| Compound Name | Antiquol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.457487200000003 |
| Inchi | InChI=1S/C31H52O/c1-21(2)11-10-12-22(3)23-15-17-30(8)25-14-13-24-27(4,5)26(32)16-18-29(24,7)31(25,9)20-19-28(23,30)6/h11,13,22-23,25-26,32H,10,12,14-20H2,1-9H3/t22-,23+,25-,26+,28+,29+,30-,31-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all