(1S,13R,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 nonanoate

• ChemBase ID: 190846
• Molecular Formular: C28H37NO5
• Molecular Mass: 467.59708
• Monoisotopic Mass: 467.26717329
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(O[C@H]2C(=O)CC4)c(OC(=O)CCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C28H37NO5/c1-3-5-6-7-8-9-10-23(31)33-21-12-11-19-18-22-28(32)14-13-20(30)26-27(28,24(19)25(21)34-26)15-17-29(22)16-4-2/h4,11-12,22,26,32H,2-3,5-10,13-18H2,1H3/t22?,26-,27-,28+/m0/s1
• InChIKey: YWZDAAWBEIZRMC-OZCDKMRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,13R,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 nonanoate
• IUPAC Traditional name: (1S,13R,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 nonanoate

Database IDs

• PubChem SID: 164246756
• PubChem CID: 16397596

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6529083
• LogD (pH = 7.4): 4.3761106
• Log P: 4.8989954
• Molar Refractivity: 130.1066 cm^3
• Polarizability: 51.245495 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds