[(3S,4R,8R,9S,10R,13S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 44358121
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| Compound Synonyms | CHEMBL342245, BDBM50421632 |
|---|---|
| Topological Polar Surface Area | 84.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P22303 |
| Iupac Name | [(3S,4R,8R,9S,10R,13S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.3 |
| Molecular Formula | C32H50N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHJJWNZZBFZGIB-GOBYDMEKSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.269 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.894 |
| Compound Name | [(3S,4R,8R,9S,10R,13S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.372 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.975318200000001 |
| Inchi | InChI=1S/C32H50N2O5/c1-10-18(2)30(37)33-28-27(38-20(4)35)17-32(7)25-15-16-31(6)23(19(3)34(8)9)13-14-24(31)22(25)11-12-26(32)29(28)39-21(5)36/h10,13,19,22,24-29H,11-12,14-17H2,1-9H3,(H,33,37)/b18-10+/t19-,22-,24?,25-,26?,27?,28-,29+,31+,32+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@@H]1[C@@H](C2CC[C@@H]3[C@@H]([C@]2(CC1OC(=O)C)C)CC[C@]4(C3CC=C4[C@H](C)N(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all