2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid

• ChemBase ID: 208455
• Molecular Formular: C30H43NO9
• Molecular Mass: 561.66372
• Monoisotopic Mass: 561.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CCC(=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)CC[C@]12C
• InChI: InChI=1S/C30H43NO9/c1-16(2)26(27(37)38)31-23(35)7-8-24(36)40-15-22(34)30(39)12-10-20-19-6-5-17-13-18(32)9-11-28(17,3)25(19)21(33)14-29(20,30)4/h13,16,19-21,25-26,33,39H,5-12,14-15H2,1-4H3,(H,31,35)(H,37,38)/t19-,20-,21-,25+,26?,28-,29-,30-/m0/s1
• InChIKey: LNEUAHGGGCFWPJ-GXVZKJDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{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]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-{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]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164264365
• PubChem CID: 16402258

CALCULATED PROPERTIES

• Polarizability: 56.824505 Å^3
• Polar Surface Area: 167.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.7589414
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.15026577
• LogD (pH = 7.4): -1.388632
• Log P: 1.8921309
• Molar Refractivity: 143.7378 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds