methyl (2R)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(4,5-dihydroxy-6-{[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-3-hydroxy-1-methoxy-1-oxopropan-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-hydroxypropanoate

• ChemBase ID: 209748
• Molecular Formular: C54H83N3O22
• Molecular Mass: 1126.24372
• Monoisotopic Mass: 1125.54682131
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@@H]2C[C@@](C(=O)N[C@@H](C(=O)OC)CO)(CC1)C)C)C)(CCC1[C@@]3(CC[C@H](C1(C)C)OC1C(C(C(C(O1)C(=O)N[C@@H](C(=O)OC)CO)O)O)OC1OC(C(C(C1O)O)O)C(=O)N[C@@H](C(=O)OC)CO)C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)C1OC(O[C@@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@](C)(CC2)C(=O)N[C@@H](C(=O)OC)CO)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@@H](C(=O)OC)CO)C(C(C1O)O)O)CO
• InChI: InChI=1S/C54H83N3O22/c1-49(2)30-11-14-54(7)40(29(61)19-24-25-20-51(4,48(72)57-28(23-60)45(71)75-10)16-15-50(25,3)17-18-53(24,54)6)52(30,5)13-12-31(49)76-47-39(35(65)34(64)38(78-47)42(68)56-27(22-59)44(70)74-9)79-46-36(66)32(62)33(63)37(77-46)41(67)55-26(21-58)43(69)73-8/h19,25-28,30-40,46-47,58-60,62-66H,11-18,20-23H2,1-10H3,(H,55,67)(H,56,68)(H,57,72)/t25-,26-,27-,28-,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40-,46?,47?,50-,51+,52+,53-,54-/m1/s1
• InChIKey: ONTYIKQTZGTJGM-POGNSCPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(4,5-dihydroxy-6-{[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-3-hydroxy-1-methoxy-1-oxopropan-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-hydroxypropanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2S,4aS,6aS,6bR,10R,12aS,12bR,14bS)-10-[(4,5-dihydroxy-6-{[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[(2R)-3-hydroxy-1-methoxy-1-oxopropan-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-hydroxypropanoate

Database IDs

• PubChem SID: 164265658
• PubChem CID: 16402934

CALCULATED PROPERTIES

• Acid pKa: 10.977925
• H Acceptors: 19
• H Donor: 11
• LogD (pH = 5.5): -1.1824002
• LogD (pH = 7.4): -1.1825017
• Log P: -1.1823989
• Molar Refractivity: 269.6605 cm^3
• Polarizability: 109.0907 Å^3
• Polar Surface Area: 382.03 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds