L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-, (11I(2),16I+/-)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester

HCID 165366641

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Basic information

CAS: 1351606-79-5
Standard SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(C)C
InChIKey: CJKBWGQDVKVBEB-COZWEDSUSA-N
Molecular formula: C37H55FN2O9
Average molar mass: 690.8 g/mol
Monoisotopic mass: 690.3891595

Names & identifiers

Preferred name: L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-, (11I(2),16I+/-)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester
IUPAC: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

Names & synonyms

DTXSID2011018171351606-79-5L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-, (11I(2),16I+/-)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester

Database identifiers

CAS: 1351606-79-5
PubChem CID: 165366641
DTXSID: DTXSID201101817

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 168 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 12
Heavy atoms: 49
Formal charge: 0
Complexity: 1,430

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