2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 210765
• Molecular Formular: C37H47NO10
• Molecular Mass: 665.76978
• Monoisotopic Mass: 665.31999671
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3ccc(cc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C37H47NO10/c1-22(39)48-37(18-15-29-27-10-7-24-20-26(41)13-16-35(24,2)28(27)14-17-36(29,37)3)31(42)21-47-33(44)12-11-32(43)38-30(34(45)46-4)19-23-5-8-25(40)9-6-23/h5-6,8-9,20,27-30,40H,7,10-19,21H2,1-4H3,(H,38,43)/t27-,28+,29+,30?,35+,36+,37+/m1/s1
• InChIKey: KEJVUFZLGHSFGK-DDFJLSRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164266675
• PubChem CID: 16403476

CALCULATED PROPERTIES

• Acid pKa: 9.501803
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.253138
• LogD (pH = 7.4): 4.2497807
• Log P: 4.253181
• Molar Refractivity: 173.6702 cm^3
• Polarizability: 68.60066 Å^3
• Polar Surface Area: 162.37 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds