(9S,13R)-6-[4-(N-acetylacetamido)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl acetate

• ChemBase ID: 181309
• Molecular Formular: C33H49NO5
• Molecular Mass: 539.74586
• Monoisotopic Mass: 539.36107367
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC2C1C(=C(O2)CCC(CN(C(=O)C)C(=O)C)C)C)C
• Canonical SMILES: CC(CN(C(=O)C)C(=O)C)CCC1=C(C)C2C(O1)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C
• InChI: InChI=1S/C33H49NO5/c1-19(18-34(21(3)35)22(4)36)8-11-29-20(2)31-30(39-29)17-28-26-10-9-24-16-25(38-23(5)37)12-14-32(24,6)27(26)13-15-33(28,31)7/h9,19,25-28,30-31H,8,10-18H2,1-7H3/t19?,25?,26?,27?,28?,30?,31?,32-,33-/m0/s1
• InChIKey: WURLGASLEZVNHV-PLECQVPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-6-[4-(N-acetylacetamido)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-16-yl acetate
• IUPAC Traditional name: (9S,13R)-6-[4-(N-acetylacetamido)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-16-yl acetate

Database IDs

• PubChem SID: 164237219
• PubChem CID: 16395173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9861684
• LogD (pH = 7.4): 3.9861684
• Log P: 3.9861684
• Molar Refractivity: 153.2656 cm^3
• Polarizability: 60.11963 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds