16Alpha-acetoxy-24-methylene-3-oxolanost-8-en-21-oic acid
PubChem CID: 12019178
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 16alpha-acetoxy-24-methylene-3-oxolanost-8-en-21-oic acid, (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-acetyloxy-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, (2R)-2-((5R,10S,13R,14R,16R,17R)-16-acetyloxy-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, CHEBI:204753 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-acetyloxy-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 | 6.9 |
| Molecular Formula | C33H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGBDADPMOWDBTQ-SJXZRTDNSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.959 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.13 |
| Compound Name | 16Alpha-acetoxy-24-methylene-3-oxolanost-8-en-21-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.931199600000003 |
| Inchi | InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(38-21(4)34)18-33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-26,28H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,28+,31-,32-,33+/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)OC(=O)C)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:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients