CID 15227016
Basic information
- CAS
60324-76-7- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]34C=C[C@]2(C1)n1c(=O)n(-c2ccccc2)c(=O)n14- InChIKey
JGOTVRUNJKKBLL-GUPIGTCDSA-N- Molecular formula
- C38H51N3O4
- Average molar mass
- 613.8 g/mol
- Monoisotopic mass
- 613.38795712
Names & identifiers
- Preferred name
- CID 15227016
- IUPAC
- [(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate
- English name
- (4aS,6S,8aR,8bR,10aR,11R,13aR,13bS)-6-(Acetyloxy)-5,6,7,8,8a,8b,10,10a,11,12,13,13a-dodecahydro-8a,10a-diMethyl-2-phenyl-11-[(1R,2E,4R)-1,4,5-triMethyl-2-hexen-1-yl]-4a,13b-etheno-1H,9H-benzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione
- Molecular formula
- C38H51N3O4
- Molecular weight
- 613.83
Names & synonyms
(3β,5α)5,8-[N,N-(4-Phenylurazole)]-3-O-acetyl-cholest-6,22-diene-3-ol(3β,5α)5,9-[N,N-(4-Phenylurazole)]-3-O-acetyl-cholest-6,22-diene-3-ol(3β,5α)5,8-[N,N-(4-Phenylurazole)]-3-O-acetyl-cholest-6,22-diene-3-ol, CAS 60324-76-7(4aS,6S,8aR,8bR,10aR,11R,13aR,13bS)-6-(Acetyloxy)-5,6,7,8,8a,8b,10,10a,11,12,13,13a-dodecahydro-8a,10a-diMethyl-2-phenyl-11-[(1R,2E,4R)-1,4,5-triMethyl-2-hexen-1-yl]-4a,13b-etheno-1H,9H-benzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione4a,13b-Etheno-1H,9H-benzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione, 6-(acetyloxy)-5,6,7,8,8a,8b,10,10a,11,12,13,13a-dodecahydro-8a,10a-dimethyl-2-phenyl-11-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (4aS,6S,8aR,8bR,10aR,11R,13aR,13bS)-[4aS-[4aα,6α,8aα,8bβ,10aα,11α(1S*,2E,4R*),13aβ,13bα]]-6-(Acetyloxy)-5,6,7,8,8a,8b,10,10a,11,12,13,13a-dodecahydro-8a,10a-diMethyl-2-phenyl-11-(1,4,5-triMethyl-2-hexenyl)-4a,13b-etheno-1H,9H-benzo[c]cyclopenta[h][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 70.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- solubility
- Chloroform, Dichloromethane, Ethyl Acetate
- form
- Solid
- color
- White
Chemistry & industry
Applications
UsesIntermediate in the preparation of Vitamin D2 (V676040) and its derivatives.
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Related reactions
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Compound notes
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