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

• ChemBase ID: 210497
• Molecular Formular: C35H51NO10
• Molecular Mass: 645.78014
• Monoisotopic Mass: 645.35129684
• SMILES: [C@]12([C@@](C(=O)COC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=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)C=C[C@]12C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H51NO10/c1-31(2,3)45-27(40)12-11-24(36-30(42)46-32(4,5)6)29(41)44-19-26(39)35(43)16-14-23-22-10-9-20-17-21(37)13-15-33(20,7)28(22)25(38)18-34(23,35)8/h13,15,17,22-25,28,38,43H,9-12,14,16,18-19H2,1-8H3,(H,36,42)/t22-,23-,24?,25-,28+,33-,34-,35-/m0/s1
• InChIKey: GLKLJSVWXGAIGR-JWQAWUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl 1-{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]heptadeca-3,6-dien-14-yl]-2-oxoethyl} 2-{[(tert-butoxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 5-tert-butyl 1-{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]heptadeca-3,6-dien-14-yl]-2-oxoethyl} 2-[(tert-butoxycarbonyl)amino]pentanedioate

Database IDs

• PubChem SID: 164266407
• PubChem CID: 16403321

CALCULATED PROPERTIES

• Acid pKa: 12.521036
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.69755
• LogD (pH = 7.4): 3.697547
• Log P: 3.69755
• Molar Refractivity: 169.7365 cm^3
• Polarizability: 66.70566 Å^3
• Polar Surface Area: 165.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds