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

• ChemBase ID: 209376
• Molecular Formular: C33H43NO8
• Molecular Mass: 581.69642
• Monoisotopic Mass: 581.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3cc(c(cc3)O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C33H43NO8/c1-31-13-9-22(35)18-21(31)4-5-23-24(31)10-14-32(2)25(23)11-15-33(32,41)28(38)19-42-30(40)8-7-29(39)34-16-12-20-3-6-26(36)27(37)17-20/h3,6,17-18,23-25,36-37,41H,4-5,7-16,19H2,1-2H3,(H,34,39)/t23-,24+,25+,31+,32+,33+/m1/s1
• InChIKey: AQVJGPWPTUOMQP-FEZMQHRXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265286
• PubChem CID: 16402747

CALCULATED PROPERTIES

• Acid pKa: 9.286696
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.672586
• LogD (pH = 7.4): 3.6670918
• Log P: 3.6726565
• Molar Refractivity: 155.9006 cm^3
• Polarizability: 60.892857 Å^3
• Polar Surface Area: 150.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds