methyl (1S,2R,18R,19R,22R,34S,37R,40R,52R)-22-amino-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-64-{[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

• ChemBase ID: 207290
• Molecular Formular: C95H110N8O44
• Molecular Mass: 2067.9171
• Monoisotopic Mass: 2066.66158884
• SMILES: [C@@H]12NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H](c5cc(Oc6c(c(cc4c6)O)C)c(cc5)O)N)[C@@H](c4ccc(Oc5c(c(Oc6ccc([C@H]2O[C@H]2O[C@H]([C@@H]([C@@H](C2)N)O)C)cc6)cc3c5)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC2[C@H]([C@@H]([C@H](O2)CO)O)O)cc4)O)c2cc(c3c([C@@H](NC1=O)C(=O)OC)cc(cc3O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)c(cc2)O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c3Oc4ccc(cc4)[C@@H](O[C@@H]4C[C@@H](N)[C@H]([C@@H](O4)C)O)[C@@H]4NC(=O)[C@H](NC(=O)[C@H]5c(c3)cc2Oc2ccc(cc2)[C@@H](O)[C@@H]2C(=O)N[C@H](C(=O)N5)c3cc(O)c(c(c3)Oc3cc([C@H](C(=O)N2)N)ccc3O)C)c2ccc(c(c2)c2c([C@@H](NC4=O)C(=O)OC)cc(cc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)[C@H]([C@H]([C@@H]1O)O)OC1O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C95H110N8O44/c1-30-47(110)18-37-20-48(30)138-49-19-35(9-16-46(49)109)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)136-51-21-38-22-52(81(51)145-95-83(76(121)72(117)56(143-95)29-133-91-78(123)73(118)67(112)32(3)135-91)147-94-82(75(120)70(115)54(27-105)142-94)146-93-77(122)71(116)55(28-106)141-93)137-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)134-57)65-89(130)101-63(90(131)132-4)43-23-39(107)24-50(139-92-79(124)74(119)69(114)53(26-104)140-92)58(43)42-17-36(10-15-45(42)108)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,53-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/t31-,32-,44+,53+,54+,55+,56+,57+,59+,60?,61?,62+,63?,64?,65?,66-,67-,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79-,80+,82-,83+,91+,92+,93?,94+,95-/m0/s1
• InChIKey: VTVYZCLFQHBCNS-LZORGMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2R,18R,19R,22R,34S,37R,40R,52R)-22-amino-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-64-{[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^3,^6.2^1^4,^1^7.2^1^9,^3^4.1^8,^1^2.1^2^3,^2^7.1^2^9,^3^3.1^4^1,^4^5.0^1^0,^3^7.0^4^6,^5^1]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
• IUPAC Traditional name: methyl (1S,2R,18R,19R,22R,34S,37R,40R,52R)-22-amino-2-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-64-{[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-3-{[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^3,^6.2^1^4,^1^7.2^1^9,^3^4.1^8,^1^2.1^2^3,^2^7.1^2^9,^3^3.1^4^1,^4^5.0^1^0,^3^7.0^4^6,^5^1]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

Database IDs

• PubChem SID: 164263200
• PubChem CID: 16401813

CALCULATED PROPERTIES

• Acid pKa: 7.2754326
• H Acceptors: 42
• H Donor: 29
• LogD (pH = 5.5): -11.215931
• LogD (pH = 7.4): -8.410837
• Log P: -7.821809
• Molar Refractivity: 481.6159 cm^3
• Polarizability: 195.0123 Å^3
• Polar Surface Area: 816.22 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds