(1R,2R,5S,8R,10R,14R,17R)-5-formyl-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

• ChemBase ID: 207000
• Molecular Formular: C32H50O3
• Molecular Mass: 482.7376
• Monoisotopic Mass: 482.37599546
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=C)C)C=O)C)C
• Canonical SMILES: O=C[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@H](C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C32H50O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h19,22-27H,1,9-18H2,2-8H3/t22-,23+,24?,25?,26+,27?,29-,30+,31+,32+/m0/s1
• InChIKey: VATQYYFSJMNJAL-IRAHBWKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,10R,14R,17R)-5-formyl-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl acetate
• IUPAC Traditional name: (1R,2R,5S,8R,10R,14R,17R)-5-formyl-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl acetate

Database IDs

• PubChem SID: 164262910
• PubChem CID: 16401742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.9222484
• LogD (pH = 7.4): 6.9222484
• Log P: 6.9222484
• Molar Refractivity: 140.8516 cm^3
• Polarizability: 56.62836 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds