(3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one
PubChem CID: 101735594
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRWCFWQGEMPVOL-QMIDZHBTSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.55 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.575 |
| Compound Name | (3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.145049200000003 |
| Inchi | InChI=1S/C32H52O2/c1-10-29(7,22(4)5)17-13-23(6)25-14-18-31(9)26-12-11-24(21(2)3)32(20-16-28(33)34-32)27(26)15-19-30(25,31)8/h23-27H,2,4,10-20H2,1,3,5-9H3/t23-,24+,25-,26-,27+,29?,30-,31+,32-/m1/s1 |
| Smiles | CCC(C)(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]([C@]34CCC(=O)O4)C(=C)C)C)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients