(3R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one
PubChem CID: 101712318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C29H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUXQTPOFIWOKQP-SFBYTARZSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.413 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.683 |
| Compound Name | (3R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.57964 |
| Inchi | InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-27-24(12-13-28(22,23)5)29(6)20(15-25(27)31)14-21(30)16-26(29)32/h15,17-19,21-25,27,30-31H,7-14,16H2,1-6H3/t18-,19-,21-,22-,23+,24+,25-,27+,28-,29+/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(C(=O)C[C@@H](C4)O)C)O)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Salvia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients