(1S,4S,5R,10S,13S,17S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 303983
• Molecular Formular: C40H54O6
• Molecular Mass: 630.85316
• Monoisotopic Mass: 630.39203945
• SMILES: C1[C@@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2([C@]3(C=C1)C1[C@](CC2)(C(=O)O3)CC[C@H]([C@@H]1C)C)C)C)C)(C)C)OC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C=C[C@]34[C@@]2(C)CC[C@@]2(C4[C@@H](C)[C@H](C)CC2)C(=O)O3)C)C)ccc1O
• InChI: InChI=1S/C40H54O6/c1-24-13-19-39-22-21-38(7)37(6)18-14-29-35(3,4)31(45-32(42)12-10-26-9-11-27(41)28(23-26)44-8)16-17-36(29,5)30(37)15-20-40(38,46-34(39)43)33(39)25(24)2/h9-12,15,20,23-25,29-31,33,41H,13-14,16-19,21-22H2,1-8H3/b12-10+/t24-,25+,29?,30?,31+,33?,36+,37-,38+,39+,40+/m1/s1
• InChIKey: IOGXUTZMCFOAOS-FWYJWXDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,10S,13S,17S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-10-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (1S,4S,5R,10S,13S,17S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-10-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Tereticornate A

Database IDs

• CAS Number: 149751-81-5

CALCULATED PROPERTIES

• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 9.867761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.937132
• LogD (pH = 7.4): 8.935683
• Log P: 8.93715
• Molar Refractivity: 179.7813 cm^3
• Polarizability: 70.97021 Å^3

PROPERTIES

Physical Property

• Apperance: Powder