(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidine]
PubChem CID: 11876122
Connections displayed (default: 10).
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| Topological Polar Surface Area | 21.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidine] |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C27H41NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYNIUJOJEWHJPN-ASBKZRTJSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.671 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.813 |
| Compound Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidine] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 395.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.463512200000001 |
| Inchi | InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/t17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients