2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 209399
• Molecular Formular: C29H41NO8
• Molecular Mass: 531.63774
• Monoisotopic Mass: 531.28321728
• SMILES: [C@@]12(C(=CC(=O)C=C2)[C@H](C[C@@H]2[C@@H]1[C@H](C[C@@]1([C@@](C(=O)COC(=O)CNC(=O)OC(C)(C)C)(CC[C@@H]21)O)C)O)C)C
• Canonical SMILES: O=C(CNC(=O)OC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C29H41NO8/c1-16-11-18-19-8-10-29(36,22(33)15-37-23(34)14-30-25(35)38-26(2,3)4)28(19,6)13-21(32)24(18)27(5)9-7-17(31)12-20(16)27/h7,9,12,16,18-19,21,24,32,36H,8,10-11,13-15H2,1-6H3,(H,30,35)/t16-,18-,19-,21-,24+,27-,28-,29-/m0/s1
• InChIKey: KFJDXMDKSFHVDG-DHXFVQRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164265309
• PubChem CID: 16402758

CALCULATED PROPERTIES

• Acid pKa: 12.522219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.569102
• LogD (pH = 7.4): 2.5690987
• Log P: 2.569102
• Molar Refractivity: 140.4261 cm^3
• Polarizability: 54.870888 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds