24,25-Dihydroxycycloartan-3-one
PubChem CID: 101929808
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| Compound Synonyms | 24,25-Dihydroxycycloartan-3-one, 155060-48-3, (1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one, 9,19-Cyclolanostan-3-one, 24,25-dihydroxy-, (24R)-, 24R,25-Dihydroxycycloartan-3-one, (1S,3R,8R,11S,12S,15R,16R)-15-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one, CHEMBL4453655, HY-N1699, AKOS032961738, DA-59538, FS-10421, CS-0017361, (9b,24R)-24,25-dihydroxy-9,19-cyclolanostan-3-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCGYBQRUVSZLCH-FDIVVELCSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.665 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.564 |
| Compound Name | 24,25-Dihydroxycycloartan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.757807400000002 |
| Inchi | InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Minutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Halimium Halimifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients