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

• ChemBase ID: 209461
• Molecular Formular: C60H95N3O19
• Molecular Mass: 1162.405
• Monoisotopic Mass: 1161.65597784
• 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)C(C)C)(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)C(C)C)O)O)OC1OC(C(=O)N[C@@H](C(=O)OC)C(C)C)C(C(C1O)O)O)C)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)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)C(C)C)C)C)C)C(C(C1O)O)OC1OC(C(=O)N[C@@H](C(=O)OC)C(C)C)C(C(C1O)O)O
• InChI: InChI=1S/C60H95N3O19/c1-27(2)35(49(72)76-14)61-47(70)43-39(66)38(65)42(69)52(80-43)82-45-41(68)40(67)44(48(71)62-36(28(3)4)50(73)77-15)81-53(45)79-34-18-19-58(11)33(55(34,7)8)17-20-60(13)46(58)32(64)25-30-31-26-57(10,22-21-56(31,9)23-24-59(30,60)12)54(75)63-37(29(5)6)51(74)78-16/h25,27-29,31,33-46,52-53,65-69H,17-24,26H2,1-16H3,(H,61,70)(H,62,71)(H,63,75)/t31-,33?,34+,35-,36-,37+,38?,39?,40?,41?,42?,43?,44?,45?,46-,52?,53?,56-,57+,58+,59-,60-/m1/s1
• InChIKey: QQANTDQGINANND-COOTWPAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265371
• PubChem CID: 16402789

CALCULATED PROPERTIES

• Acid pKa: 11.268364
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): 4.6208158
• LogD (pH = 7.4): 4.6207633
• Log P: 4.6208167
• Molar Refractivity: 292.0162 cm^3
• Polarizability: 118.03078 Å^3
• Polar Surface Area: 321.34 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds