(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-tris(ethoxymethoxy)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane

• ChemBase ID: 179138
• Molecular Formular: C36H66O6
• Molecular Mass: 594.90564
• Monoisotopic Mass: 594.48593983
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)OCOCC)[C@H]2[C@]([C@H](C1)OCOCC)([C@H](CC2)[C@@H](CCCC(C)C)C)C)C)OCOCC
• Canonical SMILES: CCOCO[C@@H]1C[C@@H]2C[C@H](OCOCC)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1([C@H](C2)OCOCC)C)[C@@H](CCCC(C)C)C)C
• InChI: InChI=1S/C36H66O6/c1-9-37-22-40-28-17-18-35(7)27(19-28)20-32(41-23-38-10-2)34-30-16-15-29(26(6)14-12-13-25(4)5)36(30,8)33(21-31(34)35)42-24-39-11-3/h25-34H,9-24H2,1-8H3/t26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1
• InChIKey: LIBUFMQOJGJRPC-RKDRXVRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-tris(ethoxymethoxy)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-tris(ethoxymethoxy)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• Synonyms: Trihydroxycoprostane 3,7,12-Triethoxymethyl Ether

Database IDs

• PubChem SID: 164235048
• PubChem CID: 71752787

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.168073
• LogD (pH = 7.4): 8.168073
• Log P: 8.168073
• Molar Refractivity: 168.9329 cm^3
• Polarizability: 68.26912 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - T795160

Protected Trihydroxycoprostane