1-[(2R,4S)-5-hydroxy-4-[(10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol
PubChem CID: 5319345
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(2R,4S)-5-hydroxy-4-[(10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKJQENAHDRKFKL-OKSHLEKCSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.67 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.036 |
| Compound Name | 1-[(2R,4S)-5-hydroxy-4-[(10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.840795000000001 |
| Inchi | InChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18-,19?,21+,22?,23?,24?,25?,28+,29?,30+/m0/s1 |
| Smiles | C[C@]12CCC(C(C1CC=C3C2CCC4([C@@]3(CC[C@H]4[C@@H]5C[C@@H](OC5O)C(C(C)(C)O)O)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients