(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 tetradecanoate

• ChemBase ID: 190852
• Molecular Formular: C33H47NO5
• Molecular Mass: 537.72998
• Monoisotopic Mass: 537.34542361
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(OC2C(=O)CC4)c(OC(=O)CCCCCCCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-28(36)38-26-17-16-24-23-27-33(37)19-18-25(35)31-32(33,29(24)30(26)39-31)20-22-34(27)21-4-2/h4,16-17,27,31,37H,2-3,5-15,18-23H2,1H3/t27?,31?,32-,33+/m0/s1
• InChIKey: SOOCNOSNEVGYEV-LSGOBBQHSA-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 tetradecanoate
• 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 tetradecanoate

Database IDs

• PubChem SID: 164246762
• PubChem CID: 16397597

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8757515
• LogD (pH = 7.4): 6.598954
• Log P: 7.1218386
• Molar Refractivity: 153.1116 cm^3
• Polarizability: 60.45056 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds