propyl 10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

• ChemBase ID: 181549
• Molecular Formular: C37H58O6
• Molecular Mass: 598.85282
• Monoisotopic Mass: 598.42333958
• SMILES: C12(C3C(C4(C(=CC3)C3C(C(=O)OCCC)(CC4)CCC(C3)(C)C)C)(CCC1C(C(C(C2)OC(=O)C)OC(=O)C)(C)C)C)C
• Canonical SMILES: CCCOC(=O)C12CCC(CC2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CC(C(C1(C)C)OC(=O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3
• InChIKey: UQTYFVNEWZQAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• IUPAC Traditional name: propyl 10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Database IDs

• PubChem SID: 164237459
• PubChem CID: 3480034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.427405
• LogD (pH = 7.4): 7.427405
• Log P: 7.427405
• Molar Refractivity: 167.3307 cm^3
• Polarizability: 67.28319 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds