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

• ChemBase ID: 190265
• Molecular Formular: C33H42N2O9
• Molecular Mass: 610.69458
• Monoisotopic Mass: 610.28903093
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C(=O)OC)NC(=O)CCC(=O)OC1[C@@]2(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)O)[O-]
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H42N2O9/c1-32-14-12-21(36)18-20(32)5-6-22-23-7-9-28(33(23,2)15-13-24(22)32)44-30(39)11-10-29(38)34-25(31(40)43-3)16-19-4-8-27(37)26(17-19)35(41)42/h4,8,17-18,22-25,28,37H,5-7,9-16H2,1-3H3,(H,34,38)/t22?,23?,24?,25?,28?,32-,33-/m0/s1
• InChIKey: ZIMARCRHCBMDKZ-WSGMYZLOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246175
• PubChem CID: 16397480

CALCULATED PROPERTIES

• Acid pKa: 6.39443
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.4819255
• LogD (pH = 7.4): 3.526322
• Log P: 4.5335317
• Molar Refractivity: 160.4657 cm^3
• Polarizability: 62.26724 Å^3
• Polar Surface Area: 164.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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