(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl 3-(pyrrolidin-1-yl)propanoate hydrobromide

• ChemBase ID: 190603
• Molecular Formular: C28H44BrNO3
• Molecular Mass: 522.55786
• Monoisotopic Mass: 521.25045627
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCN4CCCC4)CC3)CC1)C)CC2)C(=O)C)C.Br
• Canonical SMILES: O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)C)CCN1CCCC1.Br
• InChI: InChI=1S/C28H43NO3.BrH/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3;/h8,20-22,24-25H,4-7,9-18H2,1-3H3;1H/t20-,21?,22?,24?,25?,27-,28+;/m0./s1
• InChIKey: SQLOWFVXVGMUET-JQYBGOTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(pyrrolidin-1-yl)propanoate hydrobromide
• IUPAC Traditional name: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(pyrrolidin-1-yl)propanoate hydrobromide

Database IDs

• PubChem SID: 164246513
• PubChem CID: 52993701

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.642873
• LogD (pH = 7.4): 3.2630706
• Log P: 4.81276
• Molar Refractivity: 128.6035 cm^3
• Polarizability: 50.779377 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Derivatives & analogs of Natural Compounds