[(1S,3R,7S,8S,9S,10R,11S,12S,13R,14S,17R)-1,3,7,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 46192910
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,3R,7S,8S,9S,10R,11S,12S,13R,14S,17R)-1,3,7,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C32H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRRVRJIKUQPYHV-REDHEQNVSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.055 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.573 |
| Compound Name | [(1S,3R,7S,8S,9S,10R,11S,12S,13R,14S,17R)-1,3,7,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 532.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.966424400000002 |
| Inchi | InChI=1S/C32H52O6/c1-15(2)17(4)30(6)14-23(30)16(3)21-9-10-22-26-24(35)12-19-11-20(34)13-25(36)31(19,7)27(26)28(37)29(32(21,22)8)38-18(5)33/h12,15-17,20-29,34-37H,9-11,13-14H2,1-8H3/t16-,17+,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30+,31+,32+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2[C@@H](C=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)O)O)OC(=O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients