(1R,2R,20R,42S,46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

• ChemBase ID: 125626
• Molecular Formular: C56H38O31
• Molecular Mass: 1206.88232
• Monoisotopic Mass: 1206.13970444
• SMILES: Oc1c2c3c(O)c(O)c(O)cc3C(=O)O[C@@H]3[C@H]4OC(=O)c5c(c6c(c(c(c7[C@@H]([C@H]4OC(=O)c67)c4c(O)cc(O)c6c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C6)O)O)O)c(c(c(c5c4c(C(=O)O[C@@H]3COC(=O)c2cc(O)c1O)cc(c(c4O)O)O)O)O)O
• Canonical SMILES: O[C@H]1Cc2c(O)cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@@H]2[C@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O
• InChI: InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32-,47+,49+,50-,51?/m0/s1
• InChIKey: DRHVFLXLYQESEQ-JQQNKALNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,20R,42S,46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^3^8,^4^2.0^2,^2^0.0^5,^1^0.0^1^1,^1^6.0^2^3,^2^8.0^3^3,^4^5.0^3^4,^3^9]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• IUPAC Traditional name: acutissimin A
• Synonyms: Acutissimin A

Database IDs

• CAS Number: 108906-66-7
• PubChem SID: 162219976
• PubChem CID: 16201273; 44559699
• Chemspider ID: 10258694
• Wikipedia Title: Acutissimin_A

CALCULATED PROPERTIES

• Acid pKa: 7.1524925
• H Acceptors: 26
• H Donor: 20
• LogD (pH = 5.5): 4.256009
• LogD (pH = 7.4): 3.6297207
• Log P: 4.265568
• Molar Refractivity: 283.9873 cm^3
• Polarizability: 111.146225 Å^3
• Polar Surface Area: 545.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false