Delta(4)-dafachronic acid
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CAS Number 23017-97-2
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Catalog Number io-406872
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Molecular Weight 414.6000
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SMILES
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Delta(4)-dafachronic acid is a cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group. It is a 3-oxo-Delta(4) steroid, a member of dafachronic acids and a C27-steroid. It is a conjugate acid of a Delta(4)-dafachronate.
| 1 | Delta(4)-dafachronic acid |
| 2 | 3-Oxocholest-4-en-26-oic acid |
| 3 | cholest-4-en-3-one-26-oic acid |
| 4 | CHEBI:78686 |
| 5 | 3-keto-4-cholestene-26-oic acid |
| Molecular Formula | C27H42O3 |
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| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 414.6000 |
| InChIKey | PSXQJZDFWDKBIP-NNWQCNCGSA-N |
| InChI | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1 |
| XLogP | 7.1000 |
| ExactMass | 414.3134 |
| MonoisotopicMass | 414.3134 |
| TPSA | 54.4000 |
| Complexity | 724.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 6 |
| HeavyAtomCount | 30 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 8 |
| DefinedAtomStereoCount | 7 |
| UndefinedAtomStereoCount | 1 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 33 |
| PatentFamilyCount | 14 |
| LiteratureCount | 18 |
