6-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-4,6-dioxo-N-(2-oxoazepan-3-yl)hexanamide

• ChemBase ID: 190050
• Molecular Formular: C31H44N2O7
• Molecular Mass: 556.69026
• Monoisotopic Mass: 556.31485176
• SMILES: [C@]12([C@@](C(=O)CC(=O)CCC(=O)NC3C(=O)NCCCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(CC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C31H44N2O7/c1-29-12-10-20(35)15-18(29)6-8-21-22-11-13-31(40,30(22,2)17-24(36)27(21)29)25(37)16-19(34)7-9-26(38)33-23-5-3-4-14-32-28(23)39/h15,21-24,27,36,40H,3-14,16-17H2,1-2H3,(H,32,39)(H,33,38)/t21?,22?,23?,24?,27?,29-,30-,31-/m0/s1
• InChIKey: YEUHPGXXCFWSLL-UOJGKYDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-4,6-dioxo-N-(2-oxoazepan-3-yl)hexanamide
• IUPAC Traditional name: 6-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-4,6-dioxo-N-(2-oxoazepan-3-yl)hexanamide

Database IDs

• PubChem SID: 164245960
• PubChem CID: 16397424

CALCULATED PROPERTIES

• Acid pKa: 8.225957
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.5120888
• LogD (pH = 7.4): 1.4525149
• Log P: 1.5129038
• Molar Refractivity: 147.896 cm^3
• Polarizability: 57.88305 Å^3
• Polar Surface Area: 149.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds