5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol

C57H74O5 — CID 11007375

IUPAC5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(cc(C(C)(C)C)c1O)C(C)(C)c1cc(c(O)c(C(C)(C)C)c1)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C57H74O5/c1-52(2,3)40-22-32-18-34-24-41(53(4,5)6)26-36(48(34)59)20-38-28-43(30-45(50(38)61)55(10,11)12)57(16,17)44-29-39(51(62)46(31-44)56(13,14)15)21-37-27-42(54(7,8)9)25-35(49(37)60)19-33(23-40)47(32)58/h22-31,58-62H,18-21H2,1-17H3
InChIKeyRSJJZWBSCADGAI-UHFFFAOYSA-N
MW839.21 g/mol
LogP13.70
Rot. Bonds

About 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol

5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol (PubChem CID 11007375) has the molecular formula C57H74O5 and a molecular weight of 839.21 g/mol. Its IUPAC name is 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol.

Molecular Properties

Compound Name5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol
PubChem CID11007375
Molecular FormulaC57H74O5
Molecular Weight839.21 g/mol
Exact Mass838.55
IUPAC Name5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(cc(C(C)(C)C)c1O)C(C)(C)c1cc(c(O)c(C(C)(C)C)c1)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C57H74O5/c1-52(2,3)40-22-32-18-34-24-41(53(4,5)6)26-36(48(34)59)20-38-28-43(30-45(50(38)61)55(10,11)12)57(16,17)44-29-39(51(62)46(31-44)56(13,14)15)21-37-27-42(54(7,8)9)25-35(49(37)60)19-33(23-40)47(32)58/h22-31,58-62H,18-21H2,1-17H3
InChIKeyRSJJZWBSCADGAI-UHFFFAOYSA-N
XLogP13.70
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.21
LogP ≤ 513.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol with MolForge

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Related Compounds

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
5,23-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
5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol
CID 102243066
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
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
methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate
CID 10581823
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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol?
The IUPAC name of 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol (CID 11007375) is 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol.
What is the SMILES notation for 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol?
The canonical SMILES for 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(cc(C(C)(C)C)c1O)C(C)(C)c1cc(c(O)c(C(C)(C)C)c1)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol?
The InChIKey is RSJJZWBSCADGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74O5/c1-52(2,3)40-22-32-18-34-24-41(53(4,5)6)26-36(48(34)59)20-38-28-43(30-45(50(38)61)55(10,11)12)57(16,17)44-29-39(51(62)46(31-44)56(13,14)15)21-37-27-42(54(7,8)9)25-35(49(37)60)19-33(23-40)47(32)58/h22-31,58-62H,18-21H2,1-17H3.
What are the key properties of 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol?
5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol has a molecular weight of 839.21 g/mol, XLogP of 13.70, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol is sourced from PubChem (CID 11007375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).