(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl butanoate

• ChemBase ID: 209155
• Molecular Formular: C35H55NO4
• Molecular Mass: 553.8155
• Monoisotopic Mass: 553.41310925
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)CCC)CC4)C)CC2)C[C@]2([C@@H]1C(=C(O2)CC[C@@H](CNC(=O)C)C)C)CC)C
• Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@]3([C@@H]2C(=C(O3)CC[C@@H](CNC(=O)C)C)C)CC)C)C1)C
• InChI: InChI=1S/C35H55NO4/c1-8-10-31(38)39-26-15-17-33(6)25(19-26)12-13-27-28(33)16-18-34(7)29(27)20-35(9-2)32(34)23(4)30(40-35)14-11-22(3)21-36-24(5)37/h12,22,26-29,32H,8-11,13-21H2,1-7H3,(H,36,37)/t22-,26+,27+,28-,29-,32+,33-,34-,35-/m0/s1
• InChIKey: NKLIUXNBHJPGOG-PXBKTXFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-4-acetamido-3-methylbutyl]-4-ethyl-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 butanoate
• IUPAC Traditional name: (1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-4-acetamido-3-methylbutyl]-4-ethyl-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 butanoate

Database IDs

• PubChem SID: 164265065
• PubChem CID: 16402634

CALCULATED PROPERTIES

• Acid pKa: 16.0917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.945763
• LogD (pH = 7.4): 5.9457636
• Log P: 5.9457636
• Molar Refractivity: 162.0898 cm^3
• Polarizability: 63.73162 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds