2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 212264
• Molecular Formular: C35H45NO9
• Molecular Mass: 623.7331
• Monoisotopic Mass: 623.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3cc(c(cc3)OC)OC)(CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: COc1cc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CCC3[C@]2(C)CC(O)C2C3CCC3=CC(=O)C=C[C@]23C)ccc1OC
• InChI: InChI=1S/C35H45NO9/c1-33-14-11-23(37)18-22(33)6-7-24-25-12-15-35(42,34(25,2)19-26(38)32(24)33)29(39)20-45-31(41)10-9-30(40)36-16-13-21-5-8-27(43-3)28(17-21)44-4/h5,8,11,14,17-18,24-26,32,38,42H,6-7,9-10,12-13,15-16,19-20H2,1-4H3,(H,36,40)/t24?,25?,26?,32?,33-,34-,35-/m0/s1
• InChIKey: ZFIDMHILIDXBQC-XOTQLYCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164268174
• PubChem CID: 16404357

CALCULATED PROPERTIES

• Acid pKa: 12.60878
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.6535032
• LogD (pH = 7.4): 2.6535006
• Log P: 2.6535034
• Molar Refractivity: 167.551 cm^3
• Polarizability: 65.10443 Å^3
• Polar Surface Area: 148.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds