methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID: 163042152
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C31H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAQCRPPEESZBBB-UQEOTAJBSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.466 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.306 |
| Compound Name | methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.353644600000003 |
| Inchi | InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29-,30+,31-/m1/s1 |
| Smiles | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sparganium Stoloniferum (Plant) Rel Props:Source_db:cmaup_ingredients