(3aS,5bR,8S,9S,11aR)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
PubChem CID: 5315328
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| Compound Synonyms | SCHEMBL3670600 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5bR,8S,9S,11aR)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 9.1 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAEIPGASNIIPBB-OAYPYOQUSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.65 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.364 |
| Compound Name | (3aS,5bR,8S,9S,11aR)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.291508200000003 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20-,21?,22?,23?,24-,26?,27+,28?,29+,30-/m0/s1 |
| Smiles | CC(=C)C1CCC2([C@H]1CCC3(C2CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)O)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Woodwardia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients