methyl (2R)-2-{[(2S,4aS,6aS,6bR,12aS)-10-[(4,5-dihydroxy-6-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-phenylpropanoate

• ChemBase ID: 183883
• Molecular Formular: C72H95N3O19
• Molecular Mass: 1306.5334
• Monoisotopic Mass: 1305.65597784
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)N[C@@H](C(=O)OC)Cc2ccccc2)(CC1)C)C)C)(CCC1[C@@]3(CCC(C1(C)C)OC1C(C(C(C(O1)C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)O)O)OC1OC(C(C(C1O)O)O)C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C)C
• Canonical SMILES: COC(=O)[C@H](NC(=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)N[C@@H](C(=O)OC)Cc2ccccc2)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@@H](C(=O)OC)Cc2ccccc2)C(C(C1O)O)O)Cc1ccccc1
• InChI: InChI=1S/C72H95N3O19/c1-67(2)48-26-29-72(7)58(47(76)37-42-43-38-69(4,31-30-68(43,3)32-33-71(42,72)6)66(87)75-46(63(86)90-10)36-41-24-18-13-19-25-41)70(48,5)28-27-49(67)91-65-57(53(80)52(79)56(93-65)60(83)74-45(62(85)89-9)35-40-22-16-12-17-23-40)94-64-54(81)50(77)51(78)55(92-64)59(82)73-44(61(84)88-8)34-39-20-14-11-15-21-39/h11-25,37,43-46,48-58,64-65,77-81H,26-36,38H2,1-10H3,(H,73,82)(H,74,83)(H,75,87)/t43?,44-,45-,46-,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,64?,65?,68-,69+,70+,71-,72-/m1/s1
• InChIKey: VZVZCURKFCIYNZ-FBSCIOEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2S,4aS,6aS,6bR,12aS)-10-[(4,5-dihydroxy-6-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2S,4aS,6aS,6bR,12aS)-10-[(4,5-dihydroxy-6-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-2-yl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-2-yl]formamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164239793
• PubChem CID: 16395824

CALCULATED PROPERTIES

• Acid pKa: 11.274502
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): 6.9273095
• LogD (pH = 7.4): 6.9272575
• Log P: 6.92731
• Molar Refractivity: 338.8864 cm^3
• Polarizability: 135.63086 Å^3
• Polar Surface Area: 321.34 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds