2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 212448
• Molecular Formular: C35H44N2O11
• Molecular Mass: 668.73066
• Monoisotopic Mass: 668.29451024
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3cc([N+](=O)[O-])c(cc3)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H44N2O11/c1-33-13-10-22(38)18-21(33)5-6-23-24(33)11-14-34(2)25(23)12-15-35(34,44)29(40)19-48-31(42)9-8-30(41)36-26(32(43)47-3)16-20-4-7-28(39)27(17-20)37(45)46/h4,7,17-18,23-26,39,44H,5-6,8-16,19H2,1-3H3,(H,36,41)/t23?,24?,25?,26?,33-,34-,35-/m0/s1
• InChIKey: AGIOKVHYHRLAPU-BYYKKSPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164268358
• PubChem CID: 16404465

CALCULATED PROPERTIES

• Acid pKa: 6.394428
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 3.700433
• LogD (pH = 7.4): 2.7448137
• Log P: 3.7520397
• Molar Refractivity: 171.8434 cm^3
• Polarizability: 66.71056 Å^3
• Polar Surface Area: 202.12 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds