(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 propanoate

• ChemBase ID: 209498
• Molecular Formular: C34H53NO4
• Molecular Mass: 539.78892
• Monoisotopic Mass: 539.39745918
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)CC)CC4)C)CC2)C[C@]2([C@@H]1C(=C(O2)CC[C@@H](CNC(=O)C)C)C)CC)C
• Canonical SMILES: CCC(=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/C34H53NO4/c1-8-30(37)38-25-14-16-32(6)24(18-25)11-12-26-27(32)15-17-33(7)28(26)19-34(9-2)31(33)22(4)29(39-34)13-10-21(3)20-35-23(5)36/h11,21,25-28,31H,8-10,12-20H2,1-7H3,(H,35,36)/t21-,25+,26+,27-,28-,31+,32-,33-,34-/m0/s1
• InChIKey: RZTYCWHMAYKFIC-DRXSNPKOSA-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 propanoate
• 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 propanoate

Database IDs

• PubChem SID: 164265408
• PubChem CID: 16402811

CALCULATED PROPERTIES

• Acid pKa: 16.0917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5011945
• LogD (pH = 7.4): 5.501195
• Log P: 5.501195
• Molar Refractivity: 157.4888 cm^3
• Polarizability: 61.888786 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds