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(24R)-Calcipotriene

CAT: 0572-TRC-C144220-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C144220-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112827-99-3
Synonyms
(5Z,7E,22E,24R)-24-cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1α,3β,24-triol; 24-epi-calcipotriol); Calcipotriol Imp. D (EP); 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3S,5Z)-; 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1α,3β,5Z,7E,22E,24R)- (9CI); (1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol; 24R-Calcipotriol; PRI 2202
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
C[C@H](\C=C\[C@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C
Molecular Formula
C27 H40 O3
Molecular Weight
412.605
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25+,26+,27-/m1/s1
Additionnal Information
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Shipping Conditions
Ice Packs
Storage Conditions
-20°C

Chemical Information

Calcipotriol, 24R-
CAS Number112827-99-3
PubChem CID9547353
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H40O3
Molecular Weight412.6
XLogP4.3
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity743
SMILES
C[C@H](/C=C/[C@@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25+,26+,27-/m1/s1
InChIKey
LWQQLNNNIPYSNX-CIJZWTHJSA-N
Chemical Structure
2D Structure
2D structure of Calcipotriol, 24R-
CAS: 112827-99-3
CID: 9547353
Formula: C27H40O3
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass412.29774513
Monoisotopic Mass412.29774513
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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