2-({2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-3,8,8,17,19-pentamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl}oxy)-6-methoxyoxane-3,4,5-triol

• ChemBase ID: 217099
• Molecular Formular: C41H66O14
• Molecular Mass: 782.95434
• Monoisotopic Mass: 782.44525679
• SMILES: [C@]123[C@@]4(C2)[C@H]([C@]2([C@@]([C@@H]5[C@]6(O[C@@H]([C@@H](O6)C[C@H]5C)C(OC5OC(C(C(C5O)O)O)OC)(C)C)C2)(CC4)C)C)[C@H](C[C@H]1C([C@@H](OC1C(C(C(CO1)O)O)O)CC3)(C)C)O
• Canonical SMILES: COC1OC(OC([C@H]2O[C@]34O[C@H]2C[C@H]([C@@H]4[C@@]2([C@](C3)(C)[C@@H]3[C@@H](O)C[C@@H]4[C@@]5([C@@]3(CC2)C5)CC[C@@H](C4(C)C)OC2OCC(C(C2O)O)O)C)C)(C)C)C(C(C1O)O)O
• InChI: InChI=1S/C41H66O14/c1-18-13-21-31(36(4,5)55-34-28(48)25(45)27(47)32(49-8)52-34)54-41(53-21)16-38(7)30-19(42)14-22-35(2,3)23(51-33-26(46)24(44)20(43)15-50-33)9-10-39(22)17-40(30,39)12-11-37(38,6)29(18)41/h18-34,42-48H,9-17H2,1-8H3/t18-,19+,20?,21-,22+,23+,24?,25?,26?,27?,28?,29-,30+,31+,32?,33?,34?,37-,38+,39-,40+,41-/m1/s1
• InChIKey: SPEHTZJJRZONBU-FUXQPCLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-3,8,8,17,19-pentamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-22-yl]propan-2-yl}oxy)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: 2-({2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-3,8,8,17,19-pentamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-22-yl]propan-2-yl}oxy)-6-methoxyoxane-3,4,5-triol

Database IDs

• PubChem SID: 164273009
• PubChem CID: 44891376

CALCULATED PROPERTIES

• Acid pKa: 11.808716
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): 1.5033617
• LogD (pH = 7.4): 1.5033455
• Log P: 1.5033624
• Molar Refractivity: 192.2227 cm^3
• Polarizability: 79.08366 Å^3
• Polar Surface Area: 206.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds