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

• ChemBase ID: 185678
• Molecular Formular: C33H53NO5
• Molecular Mass: 543.77762
• Monoisotopic Mass: 543.3923738
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)CC2C1[C@@H](C(O2)CCC(CN(C(=O)C)C(=O)C)C)C)C
• Canonical SMILES: CC(CN(C(=O)C)C(=O)C)CCC1OC2C([C@@H]1C)[C@@]1(C(C2)C2CC[C@@H]3[C@](C2CC1)(C)CCC(C3)OC(=O)C)C
• InChI: InChI=1S/C33H53NO5/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/h19-20,24-31H,8-18H2,1-7H3/t19?,20-,24+,25?,26?,27?,28?,29?,30?,31?,32+,33+/m1/s1
• InChIKey: RVGBWFUTVGPFBF-JHKLZGGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9S,13S,18S)-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]icosan-16-yl acetate
• IUPAC Traditional name: (7S,9S,13S,18S)-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]icosan-16-yl acetate

Database IDs

• PubChem SID: 164241588
• PubChem CID: 16396364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8456163
• LogD (pH = 7.4): 4.8456163
• Log P: 4.8456163
• Molar Refractivity: 151.1118 cm^3
• Polarizability: 60.604477 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds