(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl 3-(morpholin-4-yl)propanoate hydrochloride

• ChemBase ID: 192317
• Molecular Formular: C26H42ClNO4
• Molecular Mass: 468.06898
• Monoisotopic Mass: 467.28023651
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCN1CCOCC1)C.Cl
• Canonical SMILES: O=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CCC2OC(=O)CCN1CCOCC1)C)C.Cl
• InChI: InChI=1S/C26H41NO4.ClH/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27;/h18,20-23H,3-17H2,1-2H3;1H/t18?,20?,21?,22?,23?,25-,26-;/m0./s1
• InChIKey: LUZWBEFYJXPSMM-MPUSZQAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 3-(morpholin-4-yl)propanoate hydrochloride
• IUPAC Traditional name: (2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 3-(morpholin-4-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164248227
• PubChem CID: 52993743

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.611277
• LogD (pH = 7.4): 3.6955543
• Log P: 3.7623937
• Molar Refractivity: 119.9575 cm^3
• Polarizability: 48.0297 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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