4-{[(9S,13S,18S)-6-[4-(acetyloxy)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 190162
• Molecular Formular: C32H48O7
• Molecular Mass: 544.71932
• Monoisotopic Mass: 544.34000388
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)CCC(=O)O)CC4)CC3)C)CC2)CC2C1C(=C(O2)CCCCOC(=O)C)C)C
• Canonical SMILES: O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC1C2C(=C(O1)CCCCOC(=O)C)C)C)C)CCC(=O)O
• InChI: InChI=1S/C32H48O7/c1-19-26(7-5-6-16-37-20(2)33)39-27-18-25-23-9-8-21-17-22(38-29(36)11-10-28(34)35)12-14-31(21,3)24(23)13-15-32(25,4)30(19)27/h21-25,27,30H,5-18H2,1-4H3,(H,34,35)/t21-,22?,23?,24?,25?,27?,30?,31-,32-/m0/s1
• InChIKey: FWWDAIDZGHJROP-AWKJVDRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9S,13S,18S)-6-[4-(acetyloxy)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-16-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(9S,13S,18S)-6-[4-(acetyloxy)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-16-yl]oxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164246072
• PubChem CID: 16397445

CALCULATED PROPERTIES

• Acid pKa: 4.110753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1887057
• LogD (pH = 7.4): 1.5000415
• Log P: 4.5921903
• Molar Refractivity: 147.3216 cm^3
• Polarizability: 58.540665 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds