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

C48H64O4 — CID 12707932

IUPAC6,13,20,27-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
SMILESCC(C)(C)c1cc2c(O)c(c1)CCc1cc(C(C)(C)C)cc(c1O)CCc1cc(C(C)(C)C)cc(c1O)CCc1cc(C(C)(C)C)cc(c1O)CC2
InChIInChI=1S/C48H64O4/c1-45(2,3)37-21-29-13-15-31-23-38(46(4,5)6)25-33(42(31)50)17-19-35-27-40(48(10,11)12)28-36(44(35)52)20-18-34-26-39(47(7,8)9)24-32(43(34)51)16-14-30(22-37)41(29)49/h21-28,49-52H,13-20H2,1-12H3
InChIKeyZMVFQYOPIVBZQY-UHFFFAOYSA-N
MW705.04 g/mol
LogP11.15
Rot. Bonds

About 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

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 (PubChem CID 12707932) has the molecular formula C48H64O4 and a molecular weight of 705.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13,20,27-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
PubChem CID12707932
Molecular FormulaC48H64O4
Molecular Weight705.04 g/mol
Exact Mass704.48
IUPAC Name6,13,20,27-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
SMILESCC(C)(C)c1cc2c(O)c(c1)CCc1cc(C(C)(C)C)cc(c1O)CCc1cc(C(C)(C)C)cc(c1O)CCc1cc(C(C)(C)C)cc(c1O)CC2
InChIInChI=1S/C48H64O4/c1-45(2,3)37-21-29-13-15-31-23-38(46(4,5)6)25-33(42(31)50)17-19-35-27-40(48(10,11)12)28-36(44(35)52)20-18-34-26-39(47(7,8)9)24-32(43(34)51)16-14-30(22-37)41(29)49/h21-28,49-52H,13-20H2,1-12H3
InChIKeyZMVFQYOPIVBZQY-UHFFFAOYSA-N
XLogP11.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
5,23-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
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-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
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
5,11,17,23,29,35,41,47-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
5,11,17,23,29-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
CID 10581723
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
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
11,23-ditert-butyl-5,5,17,17-tetramethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol
CID 58271663
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c(O)c(c1)CCc1cc(C(C)(C)C)cc(c1O)CCc1cc(C(C)(C)C)cc(c1O)CCc1cc(C(C)(C)C)cc(c1O)CC2.
What is the InChIKey of 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?
The InChIKey is ZMVFQYOPIVBZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O4/c1-45(2,3)37-21-29-13-15-31-23-38(46(4,5)6)25-33(42(31)50)17-19-35-27-40(48(10,11)12)28-36(44(35)52)20-18-34-26-39(47(7,8)9)24-32(43(34)51)16-14-30(22-37)41(29)49/h21-28,49-52H,13-20H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 705.04 g/mol, XLogP of 11.15, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12707932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).