(2R,5S,10S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene

• ChemBase ID: 202640
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)OC)C)CC2)CC[C@@H]1[C@@H](/C=C/[C@@H](C(C)C)CC)C)C
• Canonical SMILES: CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC)C
• InChI: InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,20-22,24-28H,8,12-19H2,1-7H3/b10-9+/t21-,22+,24+,25+,26-,27?,28?,29+,30-/m1/s1
• InChIKey: WAIQWYALYSCYLA-DZGYUBEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene
• IUPAC Traditional name: (2R,5S,10S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene

Database IDs

• PubChem SID: 164258550
• PubChem CID: 16400273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.125682
• LogD (pH = 7.4): 8.125682
• Log P: 8.125682
• Molar Refractivity: 135.6339 cm^3
• Polarizability: 53.359188 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds