methyl 1-(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-oxobutanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 209421
• Molecular Formular: C31H43NO9
• Molecular Mass: 573.67442
• Monoisotopic Mass: 573.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)OC)CCC3)(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: COC(=O)C1CCCN1C(=O)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/C31H43NO9/c1-29-12-10-19(33)15-18(29)6-7-20-21-11-13-31(39,30(21,2)16-23(34)27(20)29)24(35)17-41-26(37)9-8-25(36)32-14-4-5-22(32)28(38)40-3/h15,20-23,27,34,39H,4-14,16-17H2,1-3H3/t20-,21-,22?,23-,27+,29-,30-,31-/m0/s1
• InChIKey: ZGNCRRCTXKKIPY-HRVPQRQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(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-oxobutanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(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-oxobutanoyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164265331
• PubChem CID: 16402769

CALCULATED PROPERTIES

• Acid pKa: 12.610239
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4231951
• LogD (pH = 7.4): 1.4231925
• Log P: 1.4231952
• Molar Refractivity: 147.2004 cm^3
• Polarizability: 58.1839 Å^3
• Polar Surface Area: 147.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds