(3R,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
PubChem CID: 137656516
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| Compound Synonyms | CHEMBL4104832 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3R,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C38H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYHPJYOPTQBRAY-MLLCFBFKSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.428 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.595 |
| Compound Name | (3R,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 694.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.570698600000004 |
| Inchi | InChI=1S/C38H62O11/c1-20(9-12-27(40)35(5,6)46)22-14-18-38(33(44)45)24-10-11-26-34(3,4)28(15-16-36(26,7)23(24)13-17-37(22,38)8)49-32-31(43)30(42)29(41)25(48-32)19-47-21(2)39/h20,22,25-32,40-43,46H,9-19H2,1-8H3,(H,44,45)/t20-,22-,25-,26+,27+,28-,29-,30+,31-,32+,36-,37-,38+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients