(3R,3aR,5aS,6S,7S,9aR,9bS)-3a,9b-dimethyl-7-prop-1-en-2-yl-3-[(2R,4R)-4,6,6-trimethyl-5-methylideneoctan-2-yl]spiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one
PubChem CID: 643558
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,3aR,5aS,6S,7S,9aR,9bS)-3a,9b-dimethyl-7-prop-1-en-2-yl-3-[(2R,4R)-4,6,6-trimethyl-5-methylideneoctan-2-yl]spiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C33H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDSISRBVLGLNDA-YAIXZOIGSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -7.356 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.624 |
| Compound Name | (3R,3aR,5aS,6S,7S,9aR,9bS)-3a,9b-dimethyl-7-prop-1-en-2-yl-3-[(2R,4R)-4,6,6-trimethyl-5-methylideneoctan-2-yl]spiro[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 | 482.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 482.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.370616600000002 |
| Inchi | InChI=1S/C33H54O2/c1-11-30(7,8)24(6)22(4)20-23(5)26-14-17-32(10)27-13-12-25(21(2)3)33(19-16-29(34)35-33)28(27)15-18-31(26,32)9/h22-23,25-28H,2,6,11-20H2,1,3-5,7-10H3/t22-,23-,25+,26-,27-,28+,31-,32+,33-/m1/s1 |
| Smiles | CCC(C)(C)C(=C)[C@H](C)C[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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients