(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11-hexamethyl-2,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylic acid
PubChem CID: 163064040
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aS,5aR,5bS,7aS,10R,11R,11aS,13aS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11-hexamethyl-2,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWTJCGZZSCXJRN-SBJHNJPWSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.361 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.894 |
| Compound Name | (3aS,5aR,5bS,7aS,10R,11R,11aS,13aS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11-hexamethyl-2,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.128635400000002 |
| Inchi | InChI=1S/C29H44O4/c1-17-9-12-29(24(31)32)14-13-27(5)21(23(29)28(17,6)33)8-7-20-22-18(16-30)15-25(2,3)19(22)10-11-26(20,27)4/h8,17,19-20,23,30,33H,7,9-16H2,1-6H3,(H,31,32)/t17-,19-,20-,23-,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5C4=C(CC5(C)C)CO)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients