16alpha-Hydroxy-24-methylene-3-oxolanost-8-en-21-oic acid
PubChem CID: 12019176
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| Compound Synonyms | 16alpha-hydroxy-24-methylene-3-oxolanost-8-en-21-oic acid, 16alpha-hydroxyeburiconic acid, CHEMBL1077754, CHEBI:219755, (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUTPNNQAZRJDSK-WMNQUVFJSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -4.968 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.937 |
| Compound Name | 16alpha-Hydroxy-24-methylene-3-oxolanost-8-en-21-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.443470200000002 |
| Inchi | InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-24,26,32H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31+/m1/s1 |
| Smiles | CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all