[(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-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-16-yl]oxy]-6-methyloxan-4-yl] acetate
PubChem CID: 10974722
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| Compound Synonyms | CHEMBL468368 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-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-16-yl]oxy]-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C41H66O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOPLCQZRUUPBAU-CYDJIVKNSA-N |
| Fcsp3 | 0.8780487804878049 |
| Logs | -4.432 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.554 |
| Compound Name | [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-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-16-yl]oxy]-6-methyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.45 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 767.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.055289200000003 |
| Inchi | InChI=1S/C41H66O13/c1-19(2)8-11-28(44)20(3)31-29(53-39-36(49)37(51-22(5)43)32(45)21(4)50-39)17-27-25-10-9-23-16-24(12-14-40(23,6)26(25)13-15-41(27,31)7)52-38-35(48)34(47)33(46)30(18-42)54-38/h8-9,20-21,24-39,42,44-49H,10-18H2,1-7H3/t20-,21+,24+,25-,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4CC[C@@]3([C@H]2[C@H](C)[C@H](CC=C(C)C)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)OC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galtonia Candicans (Plant) Rel Props:Source_db:npass_chem_all