methyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-bis(acetyloxy)-5-{[3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate

• ChemBase ID: 183634
• Molecular Formular: C55H78O21
• Molecular Mass: 1075.19522
• Monoisotopic Mass: 1074.50355952
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(CCC(C1(C)C)OC1C(C(C(C(O1)C(=O)OC)OC(=O)C)OC(=O)C)OC1C(C(C(C(O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)C)C
• Canonical SMILES: COC(=O)C1OC(OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(=O)C=C3[C@@]2(C)CC[C@@]2(C3C[C@](C)(CC2)C(=O)OC)C)C)C)C(C(C1OC(=O)C)OC(=O)C)OC1OC(C(=O)OC)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C55H78O21/c1-26(56)68-36-38(70-28(3)58)42(72-30(5)60)48(75-41(36)46(63)66-14)76-43-39(71-29(4)59)37(69-27(2)57)40(45(62)65-13)74-47(43)73-35-17-18-53(10)34(50(35,6)7)16-19-55(12)44(53)33(61)24-31-32-25-52(9,49(64)67-15)21-20-51(32,8)22-23-54(31,55)11/h24,32,34-44,47-48H,16-23,25H2,1-15H3/t32?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?,48?,51-,52+,53+,54-,55-/m1/s1
• InChIKey: GBGNHQGRWGJVAE-XBCHRGKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-bis(acetyloxy)-5-{[3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-3,4-bis(acetyloxy)-5-{[3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate

Database IDs

• PubChem SID: 164239544
• PubChem CID: 16395756

CALCULATED PROPERTIES

• Acid pKa: 19.723724
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 5.773515
• LogD (pH = 7.4): 5.773515
• Log P: 5.773515
• Molar Refractivity: 258.8947 cm^3
• Polarizability: 106.02135 Å^3
• Polar Surface Area: 264.39 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds