(3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
PubChem CID: 101595750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C29H50O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEGAQIZAKRFNGS-VWCIBPBZSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -3.484 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.136 |
| Compound Name | (3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.488120600000002 |
| Inchi | InChI=1S/C29H50O6/c1-16(2)18(12-25(33)34)7-6-17(3)22-14-23(31)26-20-13-24(32)29(35)15-19(30)8-11-28(29,5)21(20)9-10-27(22,26)4/h16-24,26,30-32,35H,6-15H2,1-5H3,(H,33,34)/t17-,18-,19+,20-,21+,22-,23+,24-,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@H](CC[C@H](CC(=O)O)C(C)C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients