2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoate

• ChemBase ID: 209697
• Molecular Formular: C35H45NO9
• Molecular Mass: 623.7331
• Monoisotopic Mass: 623.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H45NO9/c1-33-15-13-23(37)18-22(33)9-10-24-25-14-16-35(43,34(25,2)19-27(38)31(24)33)28(39)20-45-30(41)12-11-29(40)36-26(32(42)44-3)17-21-7-5-4-6-8-21/h4-8,18,24-27,31,38,43H,9-17,19-20H2,1-3H3,(H,36,40)/t24-,25-,26?,27-,31+,33-,34-,35-/m0/s1
• InChIKey: LPYOTLGAPDTHHE-SRQOGOOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265607
• PubChem CID: 16402906

CALCULATED PROPERTIES

• Acid pKa: 11.896029
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.806856
• LogD (pH = 7.4): 2.8068435
• Log P: 2.806856
• Molar Refractivity: 164.1303 cm^3
• Polarizability: 64.768616 Å^3
• Polar Surface Area: 156.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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