[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID: 44567003
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| Compound Synonyms | CHEMBL447492 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P47199 |
| Iupac Name | [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C32H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHYOEUJLUNLKAH-FDYAJMLISA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.409 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.604 |
| Compound Name | [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.289616000000001 |
| Inchi | InChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C=C5[C@@]4(C(=O)C=C[C@@H]5OC(=O)C)C)OC(=O)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all