(11R,12R)-12-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone

• ChemBase ID: 129179
• Molecular Formular: C48H28O30
• Molecular Mass: 1084.71792
• Monoisotopic Mass: 1084.0665395
• SMILES: c1c2c(c(c(c1O)O)O)c1c3c4c5c(c(c(c(c5oc3=O)O)O)c3c(cc(c(c3O)O)O)C(=O)O[C@H]([C@@H](COC2=O)O)[C@@H]2[C@H]3[C@@H](c5c(c(c(c(c5O)O)O)c5c(cc(c(c5O)O)O)C(=O)O2)C(=O)O3)O)c(=O)oc4c(c1O)O
• Canonical SMILES: O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O
• InChI: InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1
• InChIKey: FESAEKUFXJFTFG-SMFQJOPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11R,12R)-12-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^2,^7.0^1^5,^2^0.0^2^1,^3^0.0^2^4,^2^9.0^2^8,^3^3]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone
• IUPAC Traditional name: (11R,12R)-12-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^2,^7.0^1^5,^2^0.0^2^1,^3^0.0^2^4,^2^9.0^2^8,^3^3]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone
• Synonyms: Punicacortein C

Database IDs

• CAS Number: 103488-37-5
• PubChem SID: 162223476
• PubChem CID: 44567110; 16129720
• Chemspider ID: 23339998
• Wikipedia Title: Punicacortein_C

CALCULATED PROPERTIES

• Acid pKa: 5.1174765
• H Acceptors: 24
• H Donor: 18
• LogD (pH = 5.5): 2.2983925
• LogD (pH = 7.4): -0.8241293
• Log P: 2.957252
• Molar Refractivity: 247.5294 cm^3
• Polarizability: 98.17339 Å^3
• Polar Surface Area: 521.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false