(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-{[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 215365
• Molecular Formular: C31H40N2O9
• Molecular Mass: 584.6573
• Monoisotopic Mass: 584.27338087
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C31H40N2O9/c1-17-9-10-22-18(2)28(39-29-31(22)21(17)13-14-30(3,40-29)41-42-31)38-26(35)12-11-25(34)33-24(27(36)37-4)15-19-16-32-23-8-6-5-7-20(19)23/h5-8,16-18,21-22,24,28-29,32H,9-15H2,1-4H3,(H,33,34)/t17-,18-,21+,22+,24+,28-,29-,30+,31?/m1/s1
• InChIKey: FCFRTWWYTKSPBO-YDOUZHSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-{[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-{[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164271275
• PubChem CID: 44713151

CALCULATED PROPERTIES

• Acid pKa: 12.1182
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.468717
• LogD (pH = 7.4): 4.46871
• Log P: 4.468717
• Molar Refractivity: 147.7261 cm^3
• Polarizability: 60.5382 Å^3
• Polar Surface Area: 134.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds