Crinosterol
PubChem CID: 5283660
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| Compound Synonyms | Crinosterol, 24-Epibrassicasterol, Pincasterol, 22-dehydrocampesterol, Campesta-5,22E-dien-3beta-ol, (E)-22-dehydrocampesterol, trans-22-dehydrocampesterol, Ergosta-5,22-dien-3.beta.-ol, (24R)-, CHEBI:155905, Ergosta-5,22-dien-3-ol, (3.beta.,22E,24S)-, (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 17472-78-5, (22E,24S)-ergosta-5,22-dien-3beta-ol, Ergosta-5,22-dien-3.beta.-ol, (24S)-, (24S)-24-methyl-cholesta-5,22(E)-dien-3beta-ol, (22E)-Ergosta-5,22-dien-3-ol #, (3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, delta25-Crinosterol, SCHEMBL12284399, LMST01030114, Ergosta-5,22-dien-3beta-ol, (24R)-, Ergosta-5,22-dien-3beta-ol, (24S)-, 24-alpha-methylcholesta-5,22-dien-3beta-ol, Ergosta-5,22-dien-3-ol, (3beta,22E,24S)-, 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.0 |
| Molecular Formula | C28H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OILXMJHPFNGGTO-SDMVIZLASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -6.643 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.952 |
| Compound Name | Crinosterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.100385000000001 |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all