(E,6R)-6-[(4aR,6aS,6bS,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
PubChem CID: 162954976
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E,6R)-6-[(4aR,6aS,6bS,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQCSILLZKUEZCI-GAMOQPQDSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.314 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.599 |
| Compound Name | (E,6R)-6-[(4aR,6aS,6bS,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.701409800000002 |
| Inchi | InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10+/t18-,21-,22-,23+,25+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@@](C3=C[C@H]2C1=C)(CCC(=O)C4(C)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