5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione

C44H52O6 — CID 11250957

IUPAC5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)C(=O)c1cc(C(C)(C)C)cc(c1O)C(=O)c1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C44H52O6/c1-41(2,3)27-15-23-13-25-17-28(42(4,5)6)19-31(36(25)46)38(48)33-21-30(44(10,11)12)22-34(40(33)50)39(49)32-20-29(43(7,8)9)18-26(37(32)47)14-24(16-27)35(23)45/h15-22,45-47,50H,13-14H2,1-12H3
InChIKeyIMUNUTGGAXBIOY-UHFFFAOYSA-N
MW676.89 g/mol
LogP9.66
Rot. Bonds

About 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione

5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione (PubChem CID 11250957) has the molecular formula C44H52O6 and a molecular weight of 676.89 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione
PubChem CID11250957
Molecular FormulaC44H52O6
Molecular Weight676.89 g/mol
Exact Mass676.38
IUPAC Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)C(=O)c1cc(C(C)(C)C)cc(c1O)C(=O)c1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C44H52O6/c1-41(2,3)27-15-23-13-25-17-28(42(4,5)6)19-31(36(25)46)38(48)33-21-30(44(10,11)12)22-34(40(33)50)39(49)32-20-29(43(7,8)9)18-26(37(32)47)14-24(16-27)35(23)45/h15-22,45-47,50H,13-14H2,1-12H3
InChIKeyIMUNUTGGAXBIOY-UHFFFAOYSA-N
XLogP9.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione with MolForge

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Related Compounds

4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol
CID 102409898
5-tert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 10767079
bis(acetonitrile);5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
CID 139198668
5,11,17,23,29-pentatert-butyl-35-fluorohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34-tetrol
CID 10843102
5,23-dibromo-11,17,29,35-tetratert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,39,40,41,42-hexol
CID 10653594
5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 14714984
5,11,17,23,29,35,41,47-octatert-butyl-50,52,53,54,55,56-hexamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,51-diol
CID 10748996
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
CID 10699174
5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone
CID 122388867
6,13,20,27-tetratert-butylpentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4,6,8(32),11,13,15(31),18(30),19,21,25(29),26-dodecaene-29,30,31,32-tetrol
CID 12707932
5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrahydroxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene-31-diazonium
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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione?
The IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione (CID 11250957) is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione?
The canonical SMILES for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)C(=O)c1cc(C(C)(C)C)cc(c1O)C(=O)c1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione?
The InChIKey is IMUNUTGGAXBIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O6/c1-41(2,3)27-15-23-13-25-17-28(42(4,5)6)19-31(36(25)46)38(48)33-21-30(44(10,11)12)22-34(40(33)50)39(49)32-20-29(43(7,8)9)18-26(37(32)47)14-24(16-27)35(23)45/h15-22,45-47,50H,13-14H2,1-12H3.
What are the key properties of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione?
5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione has a molecular weight of 676.89 g/mol, XLogP of 9.66, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-2,8-dione is sourced from PubChem (CID 11250957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).