[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11a-yl]methyl acetate
PubChem CID: 11734120
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| Compound Synonyms | CHEMBL450718 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C34H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWKHBJFZCNVMHO-FMJBZOEDSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -6.659 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.631 |
| Compound Name | [(1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.884172400000002 |
| Inchi | InChI=1S/C34H54O4/c1-21(2)24-12-15-31(7)18-19-32(8)25(29(24)31)10-11-27-33(32,9)16-13-26-30(5,6)28(38-23(4)36)14-17-34(26,27)20-37-22(3)35/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27-,28-,29+,31+,32+,33+,34+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)COC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coussarea Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all