(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 undec-10-enoate

• ChemBase ID: 190757
• Molecular Formular: C30H39NO5
• Molecular Mass: 493.63436
• Monoisotopic Mass: 493.28282335
• SMILES: [C@]123[C@@]4(C(N(CC3)CC=C)Cc3c1c(OC2C(=O)CC4)c(OC(=O)CCCCCCCCC=C)cc3)O
• Canonical SMILES: C=CCCCCCCCCC(=O)Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CCC1=O)CC=C
• InChI: InChI=1S/C30H39NO5/c1-3-5-6-7-8-9-10-11-12-25(33)35-23-14-13-21-20-24-30(34)16-15-22(32)28-29(30,26(21)27(23)36-28)17-19-31(24)18-4-2/h3-4,13-14,24,28,34H,1-2,5-12,15-20H2/t24?,28?,29-,30+/m0/s1
• InChIKey: DQQNIOSHMHOPOK-AJDQHCTRSA-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 undec-10-enoate
• 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 undec-10-enoate

Database IDs

• PubChem SID: 164246667
• PubChem CID: 16397587

CALCULATED PROPERTIES

• Acid pKa: 13.559408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2380576
• LogD (pH = 7.4): 4.9612603
• Log P: 5.4841447
• Molar Refractivity: 139.3527 cm^3
• Polarizability: 54.684563 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds