(E,3S,6R)-3-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14R,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]hept-4-enoic acid
PubChem CID: 163010600
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (E,3S,6R)-3-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14R,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]hept-4-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCOCYZFBZDJHOV-MDDGVCOVSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.155 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.556 |
| Compound Name | (E,3S,6R)-3-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14R,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]hept-4-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.444586600000001 |
| Inchi | InChI=1S/C27H44O6/c1-15(11-23(31)32)5-6-16(2)20-13-21(29)24-18-12-22(30)27(33)14-17(28)7-10-26(27,4)19(18)8-9-25(20,24)3/h5-6,15-22,24,28-30,33H,7-14H2,1-4H3,(H,31,32)/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,24+,25-,26-,27+/m1/s1 |
| Smiles | C[C@@H](CC(=O)O)/C=C/[C@@H](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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients