7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

• ChemBase ID: 127612
• Molecular Formular: C46H34O30
• Molecular Mass: 1066.74416
• Monoisotopic Mass: 1066.11348969
• SMILES: C1C2C(C3C4C(c5c(c(c(c(c5C(=O)O4)c4c(c(c(c(c4C(=O)O3)c3c(c(c(cc3C(=O)O2)O)O)O)O)O)O)O)O)O)C2(C(C(C(O2)CO)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)(O)C1C2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)OC2C2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OCC2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O
• InChI: InChI=1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2
• InChIKey: GCEXRPOQEVIITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-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-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• IUPAC Traditional name: grandinin
• Synonyms: Grandinin

Database IDs

• CAS Number: 115166-32-0
• PubChem SID: 162221930
• PubChem CID: 492392; 14429431
• Wikipedia Title: Grandinin

CALCULATED PROPERTIES

• Acid pKa: 7.1523194
• H Acceptors: 25
• H Donor: 19
• LogD (pH = 5.5): 0.46106946
• LogD (pH = 7.4): -0.16542576
• Log P: 0.4706321
• Molar Refractivity: 239.3809 cm^3
• Polarizability: 95.35512 Å^3
• Polar Surface Area: 525.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false