[(3S,4R)-17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID: 5321127
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4R)-17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H50N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDWARQARJPJBNM-IKUAMDJISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.551 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.307 |
| Compound Name | [(3S,4R)-17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.377 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.259088000000001 |
| Inchi | InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18?,20?,21?,22?,23?,24?,25?,26-,27+,29?,30?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@@H]1[C@@H](C2CCC3C4CCC(C4(CCC3C2(CC1O)C)C)C(C)N(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Source_db:cmaup_ingredients