2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 208141
• Molecular Formular: C33H41NO8
• Molecular Mass: 579.68054
• Monoisotopic Mass: 579.28321728
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(cc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C33H41NO8/c1-31-14-11-23(36)17-21(31)5-8-24-25-12-15-33(41,32(25,2)18-26(37)30(24)31)27(38)19-42-29(40)10-9-28(39)34-16-13-20-3-6-22(35)7-4-20/h3-4,6-7,17,24-25,30,35,41H,5,8-16,18-19H2,1-2H3,(H,34,39)/t24-,25-,30+,31-,32-,33-/m0/s1
• InChIKey: ZDHJSPHOEHZOSU-UWDZHMKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164264051
• PubChem CID: 16402104

CALCULATED PROPERTIES

• Acid pKa: 9.504239
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.0529284
• LogD (pH = 7.4): 3.0495882
• Log P: 3.0529714
• Molar Refractivity: 154.587 cm^3
• Polarizability: 60.3641 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds