29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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

C62H92O6 — CID 101332525

IUPAC29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC)COCc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCCCC)COC2
InChIInChI=1S/C62H92O6/c1-17-21-25-65-55-43-29-44-32-52(60(8,9)10)37-49(56(44)66-26-22-18-2)41-64-42-50-38-54(62(14,15)16)34-46(58(50)68-28-24-20-4)30-45-33-53(61(11,12)13)36-48(57(45)67-27-23-19-3)40-63-39-47(55)35-51(31-43)59(5,6)7/h31-38H,17-30,39-42H2,1-16H3
InChIKeyXNSIRRHOUXFYJO-UHFFFAOYSA-N
MW933.41 g/mol
LogP16.52
Rot. Bonds16

About 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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

29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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 (PubChem CID 101332525) has the molecular formula C62H92O6 and a molecular weight of 933.41 g/mol. Its IUPAC name is 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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.

Molecular Properties

Compound Name29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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
PubChem CID101332525
Molecular FormulaC62H92O6
Molecular Weight933.41 g/mol
Exact Mass932.69
IUPAC Name29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC)COCc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCCCC)COC2
InChIInChI=1S/C62H92O6/c1-17-21-25-65-55-43-29-44-32-52(60(8,9)10)37-49(56(44)66-26-22-18-2)41-64-42-50-38-54(62(14,15)16)34-46(58(50)68-28-24-20-4)30-45-33-53(61(11,12)13)36-48(57(45)67-27-23-19-3)40-63-39-47(55)35-51(31-43)59(5,6)7/h31-38H,17-30,39-42H2,1-16H3
InChIKeyXNSIRRHOUXFYJO-UHFFFAOYSA-N
XLogP16.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.41
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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 with MolForge

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Related Compounds

5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[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
CID 13496654
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[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-25,27-diol
CID 10556943
trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-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-dodecaenyl]oxy]ethyl]azanium
CID 102271512
N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-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-dodecaenyl]oxy]ethanamine
CID 15791506
methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate
CID 132563839
5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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 102046932
5,11,17,23-tetratert-butyl-26,28-bis(3-hydroxypropoxy)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-25,27-diol
CID 57393034
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[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
CID 11115957
17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[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-diol
CID 121199159
1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone
CID 15862001
2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-25-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-dodecaenyl]oxymethyl]-6-(6-methyl-2-pyridinyl)pyridine
CID 101213523
5,17-ditert-butyl-26,28-didecoxy-11,23-dinitropentacyclo[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-25,27-diol
CID 10819577

Frequently Asked Questions

What is the IUPAC name of 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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?
The IUPAC name of 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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 (CID 101332525) is 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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.
What is the SMILES notation for 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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?
The canonical SMILES for 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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 is CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC)COCc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCCCC)COC2.
What is the InChIKey of 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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?
The InChIKey is XNSIRRHOUXFYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92O6/c1-17-21-25-65-55-43-29-44-32-52(60(8,9)10)37-49(56(44)66-26-22-18-2)41-64-42-50-38-54(62(14,15)16)34-46(58(50)68-28-24-20-4)30-45-33-53(61(11,12)13)36-48(57(45)67-27-23-19-3)40-63-39-47(55)35-51(31-43)59(5,6)7/h31-38H,17-30,39-42H2,1-16H3.
What are the key properties of 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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?
29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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 has a molecular weight of 933.41 g/mol, XLogP of 16.52, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 29,30,31,32-tetrabutoxy-5,13,19,27-tetratert-butyl-9,23-dioxapentacyclo[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 is sourced from PubChem (CID 101332525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).