8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene

C38H44O3 — CID 122388984

IUPAC8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3cc(oc13)Cc1cc(C(C)(C)C)cc3cc(oc13)C2
InChIInChI=1S/C38H44O3/c1-36(2,3)28-12-22-11-23-13-29(37(4,5)6)15-25-19-32(40-34(23)25)21-27-17-30(38(7,8)9)16-26-20-31(41-35(26)27)18-24(14-28)33(22)39-10/h12-17,19-20H,11,18,21H2,1-10H3
InChIKeyUFBQRJACSKWMCD-UHFFFAOYSA-N
MW548.77 g/mol
LogP10.17
Rot. Bonds1

About 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene

8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene (PubChem CID 122388984) has the molecular formula C38H44O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene.

Molecular Properties

Compound Name8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene
PubChem CID122388984
Molecular FormulaC38H44O3
Molecular Weight548.77 g/mol
Exact Mass548.33
IUPAC Name8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3cc(oc13)Cc1cc(C(C)(C)C)cc3cc(oc13)C2
InChIInChI=1S/C38H44O3/c1-36(2,3)28-12-22-11-23-13-29(37(4,5)6)15-25-19-32(40-34(23)25)21-27-17-30(38(7,8)9)16-26-20-31(41-35(26)27)18-24(14-28)33(22)39-10/h12-17,19-20H,11,18,21H2,1-10H3
InChIKeyUFBQRJACSKWMCD-UHFFFAOYSA-N
XLogP10.17
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene 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

5,11,17,23,29-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
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
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
5,11,17,23,29,35,41,47-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-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
(23Z)-3,9,15,33-tetratert-butyl-37,38-dimethoxy-19,28-dioxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,23,31,33,35(37)-tridecaene
CID 11967177
7-tert-butyl-15,17,18-trimethoxytricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene-3,11-dione
CID 15249086
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
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
2-[[5,11,17,23,29,35-hexatert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-37-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-octadecaenyl]oxy]acetic acid
CID 11159151
ethoxyethane;molybdenum;tetrakis(oxygen(2-));bis(5,11,17,23-tetratert-butyl-26,28-dimethoxypentacyclo[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-diolate)
CID 139134007

Frequently Asked Questions

What is the IUPAC name of 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene?
The IUPAC name of 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene (CID 122388984) is 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene.
What is the SMILES notation for 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene?
The canonical SMILES for 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3cc(oc13)Cc1cc(C(C)(C)C)cc3cc(oc13)C2.
What is the InChIKey of 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene?
The InChIKey is UFBQRJACSKWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O3/c1-36(2,3)28-12-22-11-23-13-29(37(4,5)6)15-25-19-32(40-34(23)25)21-27-17-30(38(7,8)9)16-26-20-31(41-35(26)27)18-24(14-28)33(22)39-10/h12-17,19-20H,11,18,21H2,1-10H3.
What are the key properties of 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene?
8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene has a molecular weight of 548.77 g/mol, XLogP of 10.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene is sourced from PubChem (CID 122388984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).