methyl 2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9-[(acetyloxy)methyl]-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate

• ChemBase ID: 304969
• Molecular Formular: C33H38O9
• Molecular Mass: 578.64942
• Monoisotopic Mass: 578.2515828
• SMILES: C\1(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]2(C3=C([C@@H]4[C@H]2C4)C[C@@H]2[C@]4([C@@H]13)C(=C(C(=O)O4)CO)C[C@@H]1[C@@]2([C@H]2[C@@H]([C@H]1COC(=O)C)C2)C)C)O
• Canonical SMILES: COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@H]1COC(=O)C)CO)[C@@H]1[C@H]2C1)C)/C
• InChI: InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1
• InChIKey: UEHIWILSQZCXQY-LWKKLXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9-[(acetyloxy)methyl]-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^2,^6.0^2,^1^4.0^8,^1^3.0^1^0,^1^2.0^1^7,^1^9.0^2^0,^2^4]tetracosa-5,16(24)-dien-23-ylidene]propanoate
• IUPAC Traditional name: methyl 2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9-[(acetyloxy)methyl]-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^2,^6.0^2,^1^4.0^8,^1^3.0^1^0,^1^2.0^1^7,^1^9.0^2^0,^2^4]tetracosa-5,16(24)-dien-23-ylidene]propanoate
• Synonyms: Shizukaol D

Database IDs

• CAS Number: 142279-42-3

CALCULATED PROPERTIES

• Acid pKa: 3.944745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17592832
• LogD (pH = 7.4): -0.9336297
• Log P: 1.3158191
• Molar Refractivity: 148.7191 cm^3
• Polarizability: 58.661236 Å^3
• Polar Surface Area: 136.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5