(1R,2S,4S,8S,9S,12S,13S,16R,18S)-6-[(3S)-4-(acetyloxy)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl benzoate

• ChemBase ID: 208524
• Molecular Formular: C36H50O5
• Molecular Mass: 562.7792
• Monoisotopic Mass: 562.3658247
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)c5ccccc5)CC4)CC3)C)CC2)C[C@H]2[C@@H]1C(=C(O2)CC[C@@H](COC(=O)C)C)C)C
• Canonical SMILES: C[C@@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC[C@@H]1[C@]2(C)CC[C@H](C1)OC(=O)c1ccccc1)COC(=O)C
• InChI: InChI=1S/C36H50O5/c1-22(21-39-24(3)37)11-14-31-23(2)33-32(41-31)20-30-28-13-12-26-19-27(40-34(38)25-9-7-6-8-10-25)15-17-35(26,4)29(28)16-18-36(30,33)5/h6-10,22,26-30,32-33H,11-21H2,1-5H3/t22-,26-,27+,28+,29-,30-,32-,33-,35-,36-/m0/s1
• InChIKey: URSUDKIEJPTKBA-APHVHCSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,8S,9S,12S,13S,16R,18S)-6-[(3S)-4-(acetyloxy)-3-methylbutyl]-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 benzoate
• IUPAC Traditional name: (1R,2S,4S,8S,9S,12S,13S,16R,18S)-6-[(3S)-4-(acetyloxy)-3-methylbutyl]-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 benzoate

Database IDs

• PubChem SID: 164264434
• PubChem CID: 16402296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.186475
• LogD (pH = 7.4): 7.186475
• Log P: 7.186475
• Molar Refractivity: 161.5704 cm^3
• Polarizability: 63.886024 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds