(Z,6R)-6-[(5R,10S,12S,13R,14S,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID: 162966359
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(5R,10S,12S,13R,14S,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STUHTMZZIAHJOI-DRBOTFBFSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.754 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.381 |
| Compound Name | (Z,6R)-6-[(5R,10S,12S,13R,14S,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.784232200000003 |
| Inchi | InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11,19,22,25,27H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25+,27+,30-,31+,32+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients