1-[(1S,2R,4S,5S,8S,9S,14R,17S)-2,14-dihydroxy-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]ethan-1-one

• ChemBase ID: 207396
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: [C@]123[C@H]([C@H]4[C@](C[C@H]3O)([C@H](CC4)C(=O)C)C)CCC3[C@@]1(CC[C@@](O2)(C3)O)C
• Canonical SMILES: CC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@]13[C@H]2CCC2[C@]3(C)CC[C@](O1)(O)C2
• InChI: InChI=1S/C21H32O4/c1-12(22)14-6-7-15-16-5-4-13-10-20(24)9-8-19(13,3)21(16,25-20)17(23)11-18(14,15)2/h13-17,23-24H,4-11H2,1-3H3/t13?,14-,15+,16+,17-,18-,19+,20-,21-/m1/s1
• InChIKey: NDLBEKCFQBTFIE-HGVBMSOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2R,4S,5S,8S,9S,14R,17S)-2,14-dihydroxy-4,17-dimethyl-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,2R,4S,5S,8S,9S,14R,17S)-2,14-dihydroxy-4,17-dimethyl-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-5-yl]ethanone

Database IDs

• PubChem SID: 164263306
• PubChem CID: 44891360

CALCULATED PROPERTIES

• Acid pKa: 12.034371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3453047
• LogD (pH = 7.4): 2.3452947
• Log P: 2.345305
• Molar Refractivity: 93.8973 cm^3
• Polarizability: 37.77977 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds