(1R,4S,5R,10R,13R,17R,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 204313
• Molecular Formular: C39H56O3
• Molecular Mass: 572.86014
• Monoisotopic Mass: 572.42294565
• SMILES: [C@]12([C@H]([C@]3(C([C@@]4(C(C([C@H](OC(=O)/C=C/c5ccccc5)CC4)(C)C)CC3)C)CC2)C)CC[C@@]23[C@H]1[C@@H](OC2)C(CC3)(C)C)C
• Canonical SMILES: O=C(O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@@]2([C@H]1CC[C@@]13[C@H]2[C@@H](OC1)C(C)(C)CC3)C)C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C39H56O3/c1-34(2)23-24-39-22-17-29-37(6)19-15-27-35(3,4)30(42-31(40)14-13-26-11-9-8-10-12-26)18-21-36(27,5)28(37)16-20-38(29,7)32(39)33(34)41-25-39/h8-14,27-30,32-33H,15-25H2,1-7H3/b14-13+/t27?,28?,29-,30+,32-,33+,36-,37+,38+,39-/m0/s1
• InChIKey: SQGFDXKBDQFPLI-YKSOJEFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5R,10R,13R,17R,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (1R,4S,5R,10R,13R,17R,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164260223
• PubChem CID: 16401109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.570686
• LogD (pH = 7.4): 9.570686
• Log P: 9.570686
• Molar Refractivity: 170.3281 cm^3
• Polarizability: 68.0534 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds