2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 208109
• Molecular Formular: C37H44N2O9
• Molecular Mass: 660.75326
• Monoisotopic Mass: 660.304681
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=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)C=C[C@]12C
• InChI: InChI=1S/C37H44N2O9/c1-35-14-12-23(40)17-22(35)8-9-25-26-13-15-37(46,36(26,2)18-29(41)33(25)35)30(42)20-48-32(44)11-10-31(43)39-28(34(45)47-3)16-21-19-38-27-7-5-4-6-24(21)27/h4-7,12,14,17,19,25-26,28-29,33,38,41,46H,8-11,13,15-16,18,20H2,1-3H3,(H,39,43)/t25-,26-,28?,29-,33+,35-,36-,37-/m0/s1
• InChIKey: BXZQVTPQVZHJNP-YMGOPPNTSA-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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164264019
• PubChem CID: 16402087

CALCULATED PROPERTIES

• Acid pKa: 11.966939
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.9034414
• LogD (pH = 7.4): 2.9034307
• Log P: 2.9034414
• Molar Refractivity: 176.3101 cm^3
• Polarizability: 69.691734 Å^3
• Polar Surface Area: 172.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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