(1S,2R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID: 155548025
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| Compound Synonyms | CHEMBL4534999 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C35H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFRAEPRIBUIICU-UUPGIMFKSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.797 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.091 |
| Compound Name | (1S,2R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.883721200000001 |
| Inchi | InChI=1S/C35H56O7/c1-18-10-16-35(31(39)40)17-11-22-21(26(35)19(18)2)8-9-24-33(22,6)14-12-23-32(4,5)25(13-15-34(23,24)7)42-30-29(38)28(37)27(36)20(3)41-30/h8,18-20,22-30,36-38H,9-17H2,1-7H3,(H,39,40)/t18-,19+,20+,22-,23+,24+,25+,26+,27+,28-,29-,30+,33+,34+,35+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@H]3C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients