(9S,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: 5702147
Connections displayed (default: 10).
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| Compound Synonyms | Spectrum_000449, Spectrum2_000563, Spectrum3_000607, Spectrum4_000222, Spectrum5_001492, BSPBio_002114, KBioGR_000883, KBioSS_000929, DivK1c_000418, SPECTRUM1500760, SPBio_000346, CHEMBL3039206, HMS501E20, KBio1_000418, KBio2_000929, KBio2_003497, KBio2_006065, KBio3_001614, NINDS_000418, HMS1921G14, CCG-38729, SDCCGMLS-0066649.P001, IDI1_000418, NCGC00178811-01, SR-05000002667, SR-05000002667-1 |
|---|---|
| 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 | 4.0 |
| Iupac Name | (9S,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-QVZLHOKISA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.926 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.822 |
| Compound Name | (9S,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?/m0/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4[C@@]3(C(=O)CC5C4CC[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 Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients