[(3R,5R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 163027823
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,5R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C32H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZETJZGSUVHOFQO-LBNCRZAASA-N |
| Fcsp3 | 0.96875 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(3R,5R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.413 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 520.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 520.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.909829000000003 |
| Inchi | InChI=1S/C32H56O5/c1-20(33)37-26-15-16-29(6)21-12-17-31(8)24(32(9,36)19-14-25(34)28(4,5)35)13-18-30(31,7)22(21)10-11-23(29)27(26,2)3/h21-26,34-36H,10-19H2,1-9H3/t21-,22+,23-,24-,25-,26+,29+,30-,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@](C)(CC[C@@H](C(C)(C)O)O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Styrax Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients