(1S,9S,10S,14R,19S,20S)-9-acetyl-19-hydroxy-10,14,20-trimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-one

• ChemBase ID: 205819
• Molecular Formular: C26H40O3
• Molecular Mass: 400.594
• Monoisotopic Mass: 400.29774514
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@]([C@H](C3)C)(CC(=O)CC4)O)C)CC2)CC2[C@@]1(C(=O)C)CCCC2)C
• Canonical SMILES: O=C1CC[C@]2([C@@](C1)(O)[C@@H](C)C[C@@H]1C2CC[C@]2(C1CC1[C@]2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C26H40O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18,20-22,29H,5-15H2,1-4H3/t16-,18?,20+,21?,22?,23-,24+,25-,26-/m0/s1
• InChIKey: YYJQALYDDZZWSF-VPGHTGGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10S,14R,19S,20S)-9-acetyl-19-hydroxy-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosan-17-one
• IUPAC Traditional name: (1S,9S,10S,14R,19S,20S)-9-acetyl-19-hydroxy-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosan-17-one

Database IDs

• PubChem SID: 164261729
• PubChem CID: 16401457

CALCULATED PROPERTIES

• Acid pKa: 13.997321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.824464
• LogD (pH = 7.4): 4.824464
• Log P: 4.824464
• Molar Refractivity: 114.1737 cm^3
• Polarizability: 45.734978 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds