1-[(1R,2R,8R,14R)-17-[(4-methoxy-4-oxobutanoyl)oxy]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl 4-methyl butanedioate

• ChemBase ID: 192111
• Molecular Formular: C40H62O8
• Molecular Mass: 670.91548
• Monoisotopic Mass: 670.44446894
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)OC)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)COC(=O)CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CCC(=O)OCC12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)CCC(=O)OC)C(=C)C
• InChI: InChI=1S/C40H62O8/c1-25(2)26-16-21-40(24-47-33(43)14-12-31(41)45-8)23-22-38(6)27(35(26)40)10-11-29-37(5)19-18-30(48-34(44)15-13-32(42)46-9)36(3,4)28(37)17-20-39(29,38)7/h26-30,35H,1,10-24H2,2-9H3/t26-,27?,28?,29?,30?,35?,37-,38+,39+,40?/m0/s1
• InChIKey: LIUMDNGTEHFECW-AUALMSSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,8R,14R)-17-[(4-methoxy-4-oxobutanoyl)oxy]-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-5-yl]methyl 4-methyl butanedioate
• IUPAC Traditional name: 1-[(1R,2R,8R,14R)-17-[(4-methoxy-4-oxobutanoyl)oxy]-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-5-yl]methyl 4-methyl butanedioate

Database IDs

• PubChem SID: 164248021
• PubChem CID: 16397790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.9910398
• LogD (pH = 7.4): 6.9910398
• Log P: 6.9910398
• Molar Refractivity: 182.3108 cm^3
• Polarizability: 73.58675 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds