6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene

C40H56O3 — CID 15320227

IUPAC6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
SMILESCOc1c2cc(C(C)(C)C)cc1CCc1cc(C(C)(C)C)cc(c1OC)CCc1cc(C(C)(C)C)cc(c1OC)CCC2
InChIInChI=1S/C40H56O3/c1-38(2,3)32-20-26-14-13-15-27-21-33(39(4,5)6)23-29(36(27)42-11)17-19-31-25-34(40(7,8)9)24-30(37(31)43-12)18-16-28(22-32)35(26)41-10/h20-25H,13-19H2,1-12H3
InChIKeyJXTONKSUNJNZRD-UHFFFAOYSA-N
MW584.89 g/mol
LogP9.66
Rot. Bonds3

About 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene

6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene (PubChem CID 15320227) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene.

Molecular Properties

Compound Name6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
PubChem CID15320227
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
SMILESCOc1c2cc(C(C)(C)C)cc1CCc1cc(C(C)(C)C)cc(c1OC)CCc1cc(C(C)(C)C)cc(c1OC)CCC2
InChIInChI=1S/C40H56O3/c1-38(2,3)32-20-26-14-13-15-27-21-33(39(4,5)6)23-29(36(27)42-11)17-19-31-25-34(40(7,8)9)24-30(37(31)43-12)18-16-28(22-32)35(26)41-10/h20-25H,13-19H2,1-12H3
InChIKeyJXTONKSUNJNZRD-UHFFFAOYSA-N
XLogP9.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[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
CID 14932368
(2Z)-6,21-ditert-butyl-23,24-dimethoxy-2,3-dimethyltricyclo[17.3.1.14,8]tetracosa-1(22),2,4,6,8(24),19(23),20-heptaene
CID 102572261
6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 101128479
6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
CID 100928614
(2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
CID 11193080
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
CID 12707941
12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
CID 10339292
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-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene
CID 101076218

Frequently Asked Questions

What is the IUPAC name of 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene?
The IUPAC name of 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene (CID 15320227) is 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene.
What is the SMILES notation for 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene?
The canonical SMILES for 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene is COc1c2cc(C(C)(C)C)cc1CCc1cc(C(C)(C)C)cc(c1OC)CCc1cc(C(C)(C)C)cc(c1OC)CCC2.
What is the InChIKey of 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene?
The InChIKey is JXTONKSUNJNZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O3/c1-38(2,3)32-20-26-14-13-15-27-21-33(39(4,5)6)23-29(36(27)42-11)17-19-31-25-34(40(7,8)9)24-30(37(31)43-12)18-16-28(22-32)35(26)41-10/h20-25H,13-19H2,1-12H3.
What are the key properties of 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene?
6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene has a molecular weight of 584.89 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene is sourced from PubChem (CID 15320227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).