(2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5321959
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C35H60O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJEHQHFMJJQKNG-YZNLKJEASA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -4.221 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.214 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.435213400000004 |
| Inchi | InChI=1S/C35H60O8/c1-19(2)9-8-14-35(7,43-31-30(41)29(40)28(39)25(18-36)42-31)22-13-16-34(6)27(22)24(37)17-23-20-10-11-26(38)32(3,4)21(20)12-15-33(23,34)5/h9,20-31,36-41H,8,10-18H2,1-7H3/t20?,21?,22?,23?,24?,25-,26?,27?,28-,29+,30-,31+,33?,34?,35?/m1/s1 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients