(2R,13R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride

• ChemBase ID: 196781
• Molecular Formular: C29H46ClNO4
• Molecular Mass: 508.13284
• Monoisotopic Mass: 507.31153664
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCN3CCOCC3)CC4)C)CC2)C[C@H](C1C(=O)C)C)C.Cl
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)C)C)C1)C)CCN1CCOCC1.Cl
• InChI: InChI=1S/C29H45NO4.ClH/c1-19-17-25-23-6-5-21-18-22(34-26(32)9-12-30-13-15-33-16-14-30)7-10-28(21,3)24(23)8-11-29(25,4)27(19)20(2)31;/h5,19,22-25,27H,6-18H2,1-4H3;1H/t19-,22?,23?,24?,25?,27?,28+,29+;/m1./s1
• InChIKey: KHVGBIBAEZUHEK-HSFRKOMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride
• IUPAC Traditional name: (2R,13R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164252691
• PubChem CID: 52993831

CALCULATED PROPERTIES

• Acid pKa: 19.369434
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0683968
• LogD (pH = 7.4): 4.152674
• Log P: 4.219514
• Molar Refractivity: 134.6597 cm^3
• Polarizability: 53.310577 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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