(1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

• ChemBase ID: 119640
• Molecular Formular: C28H37FO6
• Molecular Mass: 488.5881832
• Monoisotopic Mass: 488.25741712
• SMILES: [C@]12([C@@](C(=O)CC(=O)CC)(C(CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C)OC(=O)CC)C
• Canonical SMILES: CCC(=O)O[C@@]1(C(C)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CC(=O)CC
• InChI: InChI=1S/C28H37FO6/c1-6-18(30)14-22(32)28(35-24(34)7-2)16(3)12-21-20-9-8-17-13-19(31)10-11-25(17,4)27(20,29)23(33)15-26(21,28)5/h10-11,13,16,20-21,23,33H,6-9,12,14-15H2,1-5H3/t16?,20-,21?,23?,25-,26-,27-,28-/m0/s1
• InChIKey: OZDRZGPTHDUNEK-ABAYJXGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• IUPAC Traditional name: (1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• Synonyms: (8S,9R,10S,13S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(3-oxopentanoyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate

Database IDs

• PubChem SID: 162108082
• PubChem CID: 16394621

CALCULATED PROPERTIES

• Acid pKa: 7.701217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.560147
• LogD (pH = 7.4): 4.386982
• Log P: 4.5628686
• Molar Refractivity: 129.0912 cm^3
• Polarizability: 50.254017 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true