2-[(1R,2S,10S,11S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

• ChemBase ID: 210792
• Molecular Formular: C28H37ClO7
• Molecular Mass: 521.04218
• Monoisotopic Mass: 520.2227812
• SMILES: [C@]12([C@](C(C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)Cl)C)(C(=O)COC(=O)CC)OC(=O)CC)C
• Canonical SMILES: CCC(=O)O[C@@]1(C(C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16?,19-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: KUVIULQEHSCUHY-GYYYIZHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

Database IDs

• PubChem SID: 164266702
• PubChem CID: 16403490

CALCULATED PROPERTIES

• Acid pKa: 13.850513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4283924
• LogD (pH = 7.4): 4.428392
• Log P: 4.4283924
• Molar Refractivity: 134.7928 cm^3
• Polarizability: 53.09888 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds