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Cas Database |
| Name |
Maxacalcitol |
EINECS | N/A |
| CAS No. | 103909-75-7 | Density | 1.09 g/cm3 |
| PSA | 69.92000 | LogP | 4.69350 |
| Solubility | N/A | Melting Point |
122° |
| Formula | C26H42O4 | Boiling Point | 581.4 °C at 760mmHg |
| Molecular Weight | 418.617 | Flash Point | 305.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI);1,3-Cyclohexanediol,4-methylene-5-[2-[octahydro-1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,[1S-[1a(R*),3ab,4E(1S*,3R*,5Z),7aa]]-;1a,25-Dihydroxy-22-oxavitamin D3;22-Oxa-1,25-dihydroxyvitamin D3;22-Oxa-1a,25-dihydroxyvitamin D3;22-Oxacalcitriol;MC 1275;1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-;OCT;OCT (steroid);Oxarol;Prezios;Sch 209579; |
Article Data | 9 |
Maxacalcitol Chemical Properties
Molecule structure of Maxacalcitol (CAS NO.103909-75-7):
IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-Hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular Weight: 418.60928 g/mol
Molecular Formula: C26H42O4
Density: 1.09 g/cm3
Boiling Point: 581.4 °C at 760 mmHg
Flash Point: 305.4 °C
Index of Refraction: 1.549
Molar Refractivity: 121.46 cm3
Molar Volume: 381.7 cm3
Surface Tension: 45.2 dyne/cm
Enthalpy of Vaporization: 99.83 kJ/mol
Vapour Pressure: 6.11E-16 mmHg at 25 °C
XLogP3-AA: 3.5
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 6
Exact Mass: 418.30831
MonoIsotopic Mass: 418.30831
Topological Polar Surface Area: 69.9
Heavy Atom Count: 30
Canonical SMILES: CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O
Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O))OCCC(C)(C)O
InChI: InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
Classification Code of Maxacalcitol (CAS NO.103909-75-7): Anticarcinogenic agents; Antineoplastic agents; Antipsoriatic [vitamin D analogue which inhibits proliferation of cultured keratinocytes and induces terminal differentiation]; Dermatologic Agents; Drug / Therapeutic Agent;
Protective Agents; Reproductive Effect
Maxacalcitol Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intravenous | 800ug/kg (0.8mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" BLOOD: CHANGES IN LEUCOCYTE (WBC) COUNT | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 26(Suppl, |
| rat | LD50 | intravenous | 8mg/kg (8mg/kg) | CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 26(Suppl, |
Maxacalcitol Specification
Maxacalcitol (CAS NO.103909-75-7) is also named as 1,25-Dihydroxy-22-oxavitamin D3 ; (+)-(5Z,7E,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol ; (1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-4-Methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol ; 1alpha,25-Dihydroxy-22-oxavitamin D3 ; 22-Oxa-1,25-dihydroxyvitamin D3 ; 22-Oxacalcitriol ; MC 1275 ; OCT ; Prezios ; Sch 209579 .
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