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-oxoethyl 3-[(oxolan-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 207933
• Molecular Formular: C30H43NO8
• Molecular Mass: 545.66432
• Monoisotopic Mass: 545.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC3OCCC3)(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(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)NCC1CCCO1
• InChI: InChI=1S/C30H43NO8/c1-28-11-9-19(32)14-18(28)5-6-21-22-10-12-30(37,29(22,2)15-23(33)27(21)28)24(34)17-39-26(36)8-7-25(35)31-16-20-4-3-13-38-20/h14,20-23,27,33,37H,3-13,15-17H2,1-2H3,(H,31,35)/t20?,21-,22-,23-,27+,28-,29-,30-/m0/s1
• InChIKey: VXZATIZJXWWKRJ-ROZBBQDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-oxoethyl 3-[(oxolan-2-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: 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-oxoethyl 3-[(oxolan-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164263843
• PubChem CID: 16401995

CALCULATED PROPERTIES

• Acid pKa: 12.608803
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3764769
• LogD (pH = 7.4): 1.3764744
• Log P: 1.3764771
• Molar Refractivity: 142.4184 cm^3
• Polarizability: 56.23407 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds