(2R,3S,5S,8R,9R,10S,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
PubChem CID: 163002710
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,5S,8R,9R,10S,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCYJLHFHRKUCQX-BMZRZCTKSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.65 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.852 |
| Compound Name | (2R,3S,5S,8R,9R,10S,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.197865600000001 |
| Inchi | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients