(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl 3-(morpholin-4-yl)propanoate

• ChemBase ID: 186356
• Molecular Formular: C28H41NO4
• Molecular Mass: 455.62944
• Monoisotopic Mass: 455.3035588
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)CCN1CCOCC1)CC3)C)CC2)C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC=C2C(=O)C)C)C1)C)CCN1CCOCC1
• InChI: InChI=1S/C28H41NO4/c1-19(30)23-6-7-24-22-5-4-20-18-21(33-26(31)10-13-29-14-16-32-17-15-29)8-11-27(20,2)25(22)9-12-28(23,24)3/h4,6,21-22,24-25H,5,7-18H2,1-3H3/t21?,22?,24?,25?,27-,28+/m0/s1
• InChIKey: PXRDIEDWVBDAAX-LMCBUSHTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242266
• PubChem CID: 16396559

CALCULATED PROPERTIES

• Acid pKa: 19.657377
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6317656
• LogD (pH = 7.4): 3.716043
• Log P: 3.7828825
• Molar Refractivity: 130.987 cm^3
• Polarizability: 51.227604 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds