2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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: 209297
• Molecular Formular: C35H42N2O12
• Molecular Mass: 682.71418
• Monoisotopic Mass: 682.27377479
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3cc([N+](=O)[O-])c(cc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H42N2O12/c1-33-12-10-21(38)16-20(33)5-6-22-23-11-13-35(45,34(23,2)17-27(40)31(22)33)28(41)18-49-30(43)9-8-29(42)36-24(32(44)48-3)14-19-4-7-26(39)25(15-19)37(46)47/h4,7,15-16,22-24,31,39,45H,5-6,8-14,17-18H2,1-3H3,(H,36,42)/t22-,23-,24?,31+,33-,34-,35-/m0/s1
• InChIKey: HDTGZBPEDNNDJK-MBLFOMFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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: 164265207
• PubChem CID: 16402704

CALCULATED PROPERTIES

• Acid pKa: 6.394428
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 2.7771826
• LogD (pH = 7.4): 1.821563
• Log P: 2.8287892
• Molar Refractivity: 172.5107 cm^3
• Polarizability: 66.84007 Å^3
• Polar Surface Area: 219.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds