(1S,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-10-yl pentadecanoate

• ChemBase ID: 190661
• Molecular Formular: C34H49NO5
• Molecular Mass: 551.75656
• Monoisotopic Mass: 551.36107367
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(OC2C(=O)CC4)c(OC(=O)CCCCCCCCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C34H49NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-29(37)39-27-18-17-25-24-28-34(38)20-19-26(36)32-33(34,30(25)31(27)40-32)21-23-35(28)22-4-2/h4,17-18,28,32,38H,2-3,5-16,19-24H2,1H3/t28?,32?,33-,34+/m0/s1
• InChIKey: AGIALSQRFZTBOP-GWANUXLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-10-yl pentadecanoate
• IUPAC Traditional name: (1S,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-10-yl pentadecanoate

Database IDs

• PubChem SID: 164246571
• PubChem CID: 16397576

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3203206
• LogD (pH = 7.4): 7.043523
• Log P: 7.566407
• Molar Refractivity: 157.7126 cm^3
• Polarizability: 62.292538 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds