(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 190498
• Molecular Formular: C33H43NO8
• Molecular Mass: 581.69642
• Monoisotopic Mass: 581.29886734
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)OC)Cc1cc(c(cc1)O)O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H43NO8/c1-32-14-12-21(35)18-20(32)5-6-22-23-7-9-28(33(23,2)15-13-24(22)32)42-30(39)11-10-29(38)34-25(31(40)41-3)16-19-4-8-26(36)27(37)17-19/h4,8,17-18,22-25,28,36-37H,5-7,9-16H2,1-3H3,(H,34,38)/t22?,23?,24?,25?,28?,32-,33-/m0/s1
• InChIKey: VOSGUYKLNFVTOE-WSGMYZLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164246408
• PubChem CID: 16397538

CALCULATED PROPERTIES

• Acid pKa: 9.284478
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.2899113
• LogD (pH = 7.4): 4.2843904
• Log P: 4.2899823
• Molar Refractivity: 155.1219 cm^3
• Polarizability: 60.96345 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds