(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 decanoate

• ChemBase ID: 191235
• Molecular Formular: C29H39NO5
• Molecular Mass: 481.62366
• Monoisotopic Mass: 481.28282335
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(O[C@H]2C(=O)CC4)c(OC(=O)CCCCCCCCC)cc3)O
• Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C29H39NO5/c1-3-5-6-7-8-9-10-11-24(32)34-22-13-12-20-19-23-29(33)15-14-21(31)27-28(29,25(20)26(22)35-27)16-18-30(23)17-4-2/h4,12-13,23,27,33H,2-3,5-11,14-19H2,1H3/t23?,27-,28-,29+/m0/s1
• InChIKey: MZAYMHMGOUESCQ-PCYNRASCSA-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 decanoate
• 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 decanoate

Database IDs

• PubChem SID: 164247145
• PubChem CID: 16397631

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.097477
• LogD (pH = 7.4): 4.820679
• Log P: 5.343564
• Molar Refractivity: 134.7076 cm^3
• Polarizability: 53.085766 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds