(1R,2S,4S,5'R,6S,7R,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
PubChem CID: 44630317
Connections displayed (default: 10).
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| Compound Synonyms | H0003 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'R,6S,7R,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOLRLLFJMZLYQJ-AOHUWMDTSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -5.069 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.496 |
| Compound Name | (1R,2S,4S,5'R,6S,7R,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.552799800000001 |
| Inchi | InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22+,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(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients