3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol

C81H104O8 — CID 101215633

IUPAC3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1OCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C81H104O8/c1-75(2,3)61-33-47-26-48-34-62(76(4,5)6)36-50(69(48)83)28-52-38-64(78(10,11)12)40-54(71(52)85)30-58-44-67(81(19,20)21)46-60-32-56-42-65(79(13,14)15)41-55(72(56)86)31-59-45-66(80(16,17)18)43-57(73(59)88-24-22-87-23-25-89-74(58)60)29-53-39-63(77(7,8)9)37-51(70(53)84)27-49(35-61)68(47)82/h33-46,82-86H,22-32H2,1-21H3
InChIKeyGJBUOMDFJQXVIN-UHFFFAOYSA-N
MW1205.71 g/mol
LogP18.53
Rot. Bonds

About 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol

3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol (PubChem CID 101215633) has the molecular formula C81H104O8 and a molecular weight of 1205.71 g/mol. Its IUPAC name is 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol.

Molecular Properties

Compound Name3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol
PubChem CID101215633
Molecular FormulaC81H104O8
Molecular Weight1205.71 g/mol
Exact Mass1204.77
IUPAC Name3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1OCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C81H104O8/c1-75(2,3)61-33-47-26-48-34-62(76(4,5)6)36-50(69(48)83)28-52-38-64(78(10,11)12)40-54(71(52)85)30-58-44-67(81(19,20)21)46-60-32-56-42-65(79(13,14)15)41-55(72(56)86)31-59-45-66(80(16,17)18)43-57(73(59)88-24-22-87-23-25-89-74(58)60)29-53-39-63(77(7,8)9)37-51(70(53)84)27-49(35-61)68(47)82/h33-46,82-86H,22-32H2,1-21H3
InChIKeyGJBUOMDFJQXVIN-UHFFFAOYSA-N
XLogP18.53
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.71
LogP ≤ 518.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol with MolForge

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Related Compounds

22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene
CID 15424359
3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
CID 10259693
5,11,17,23,29,35,41,47-octatert-butyl-50,55-dioxadecacyclo[23.23.8.13,7.19,13.115,19.127,31.133,37.139,43.021,56.045,49]dohexaconta-1(48),3,5,7(62),9,11,13(61),15(60),16,18,21,23,25(56),27,29,31(59),33(58),34,36,39(57),40,42,45(49),46-tetracosaene-57,58,59,60,61,62-hexol
CID 102572376
3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol
CID 15896770
5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol
CID 10260580
22,28,34,39-tetratert-butyl-43,44-di(propan-2-yloxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene
CID 102005391
5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]pentacyclo[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-triol
CID 15863637
48-bromo-5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol
CID 15782722
3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione
CID 101031082
tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
CID 11686741
3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene
CID 102173017
3,9,15,21-tetratert-butyl-25,28,31,34-tetraoxa-6,12,18,36-tetrathiahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1,3,5(35),7,9,11(38),13(37),14,16,19(24),20,22-dodecaene-37,38-diol
CID 10898154

Frequently Asked Questions

What is the IUPAC name of 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol?
The IUPAC name of 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol (CID 101215633) is 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol.
What is the SMILES notation for 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol?
The canonical SMILES for 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1OCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol?
The InChIKey is GJBUOMDFJQXVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H104O8/c1-75(2,3)61-33-47-26-48-34-62(76(4,5)6)36-50(69(48)83)28-52-38-64(78(10,11)12)40-54(71(52)85)30-58-44-67(81(19,20)21)46-60-32-56-42-65(79(13,14)15)41-55(72(56)86)31-59-45-66(80(16,17)18)43-57(73(59)88-24-22-87-23-25-89-74(58)60)29-53-39-63(77(7,8)9)37-51(70(53)84)27-49(35-61)68(47)82/h33-46,82-86H,22-32H2,1-21H3.
What are the key properties of 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol?
3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol has a molecular weight of 1205.71 g/mol, XLogP of 18.53, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol is sourced from PubChem (CID 101215633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).