methyl (5R,9R)-16-chloro-5,9-dimethyl-14,17-dioxo-20-(propan-2-yl)pentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate

• ChemBase ID: 188750
• Molecular Formular: C27H35ClO4
• Molecular Mass: 459.0174
• Monoisotopic Mass: 458.22238728
• SMILES: C123C4C(C(C(=C2)C(C)C)CC1[C@@]1(C([C@](C(=O)OC)(CCC1)C)CC3)C)C(=O)C=C(C4=O)Cl
• Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C1CCC13C2CC(C(=C1)C(C)C)C1C3C(=O)C(=CC1=O)Cl)C
• InChI: InChI=1S/C27H35ClO4/c1-14(2)16-13-27-10-7-19-25(3,8-6-9-26(19,4)24(31)32-5)20(27)11-15(16)21-18(29)12-17(28)23(30)22(21)27/h12-15,19-22H,6-11H2,1-5H3/t15?,19?,20?,21?,22?,25-,26+,27?/m0/s1
• InChIKey: RBMXOEUCEBPGAY-ZIIXBGRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5R,9R)-16-chloro-5,9-dimethyl-14,17-dioxo-20-(propan-2-yl)pentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-15,19-diene-5-carboxylate
• IUPAC Traditional name: methyl (5R,9R)-16-chloro-20-isopropyl-5,9-dimethyl-14,17-dioxopentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-15,19-diene-5-carboxylate

Database IDs

• PubChem SID: 164244660
• PubChem CID: 16397179

CALCULATED PROPERTIES

• Acid pKa: 17.873644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5268483
• LogD (pH = 7.4): 5.5268483
• Log P: 5.5268483
• Molar Refractivity: 126.0477 cm^3
• Polarizability: 49.089725 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds