methyl (4R)-4-[(1R,3R,4R,8S,9S,12R,14R,17S)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate

• ChemBase ID: 191419
• Molecular Formular: C25H37BrO4
• Molecular Mass: 481.46288
• Monoisotopic Mass: 480.18752166
• SMILES: [C@]123C(=O)[C@@H]([C@]4([C@H]([C@@H]1CC[C@H]1[C@@]2(CC[C@H](O3)C1)C)CCC4[C@@H](CCC(=O)OC)C)C)Br
• Canonical SMILES: COC(=O)CC[C@H](C1CC[C@@H]2[C@]1(C)[C@@H](Br)C(=O)[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@H](O1)C2)C
• InChI: InChI=1S/C25H37BrO4/c1-14(5-10-20(27)29-4)17-8-9-18-19-7-6-15-13-16-11-12-23(15,2)25(19,30-16)22(28)21(26)24(17,18)3/h14-19,21H,5-13H2,1-4H3/t14-,15?,16-,17?,18+,19+,21+,23+,24-,25+/m1/s1
• InChIKey: XDHSPKUJYNEBHS-RDYUIWCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(1R,3R,4R,8S,9S,12R,14R,17S)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-5-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(1R,3R,4R,8S,9S,12R,14R,17S)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-5-yl]pentanoate

Database IDs

• PubChem SID: 164247329
• PubChem CID: 16397657

CALCULATED PROPERTIES

• Acid pKa: 17.259966
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.561875
• LogD (pH = 7.4): 5.561875
• Log P: 5.561875
• Molar Refractivity: 118.3033 cm^3
• Polarizability: 47.34312 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds