[(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] 4-hydroxybenzoate
PubChem CID: 163190174
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C36H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKBMDXDGRZSAQH-BAVCCPPKSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.675 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.055 |
| Compound Name | [(3R,3aR,5aR,5bR,6R,7S,7aS,9S,11aR,11bS,13aR,13bS)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 562.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.38369688292683 |
| Inchi | InChI=1S/C36H50O5/c1-20(2)24-14-17-33(4)25(24)15-19-35(6)27(33)12-13-28-34(5)18-16-26(38)21(3)29(34)30(39)31(36(28,35)7)41-32(40)22-8-10-23(37)11-9-22/h8-11,24-31,37-39H,1,3,12-19H2,2,4-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,36-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@@H]1CC[C@@]3([C@@H]2CC[C@@H]4[C@]3([C@H]([C@H]([C@H]5[C@@]4(CC[C@@H](C5=C)O)C)O)OC(=O)C6=CC=C(C=C6)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients