(2R,5S,8S,9S,12S,14R,15R,16S,17S,19S,22S,23S,26S)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione

• ChemBase ID: 207775
• Molecular Formular: C30H40O7
• Molecular Mass: 512.6344
• Monoisotopic Mass: 512.27740362
• SMILES: C123[C@@]4(O[C@](C2[C@@H]([C@H]2[C@@H]1C(=C1[C@H]5OC(=O)[C@H]([C@@H]5CC[C@@](C21)(O)C)C)C)[C@@H]4O)(CC[C@@H]1[C@@H]3OC(=O)[C@H]1C)C)C
• Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C1C2=C(C)[C@H]2[C@@H]1[C@@H]1C3C42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@@]4([C@H]1O)C)C)C)(C)O
• InChI: InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18?,19-,20?,21-,22?,23-,24-,27-,28-,29+,30?/m0/s1
• InChIKey: OVZIMEDUADJHPN-PBVYAABOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,8S,9S,12S,14R,15R,16S,17S,19S,22S,23S,26S)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^1,^1^7.0^2,^1^4.0^4,^1^3.0^5,^9.0^1^9,^2^7.0^2^2,^2^6]heptacos-3-ene-7,24-dione
• IUPAC Traditional name: (2R,5S,8S,9S,12S,14R,15R,16S,17S,19S,22S,23S,26S)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^1,^1^7.0^2,^1^4.0^4,^1^3.0^5,^9.0^1^9,^2^7.0^2^2,^2^6]heptacos-3-ene-7,24-dione

Database IDs

• PubChem SID: 164263685
• PubChem CID: 16401924

CALCULATED PROPERTIES

• Acid pKa: 13.6993685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7169181
• LogD (pH = 7.4): 1.7169179
• Log P: 1.7169181
• Molar Refractivity: 132.5116 cm^3
• Polarizability: 53.43008 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds