5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine

C33H43NO2S4 — CID 101271386

IUPAC5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine
SMILESCOc1c2cc(C(C)(C)C)cc1SCSCc1cccc(c1N)CSCSc1cc(C(C)(C)C)cc(c1OC)C2
InChIInChI=1S/C33H43NO2S4/c1-32(2,3)25-13-23-12-24-14-26(33(4,5)6)16-28(31(24)36-8)40-20-38-18-22-11-9-10-21(29(22)34)17-37-19-39-27(15-25)30(23)35-7/h9-11,13-16H,12,17-20,34H2,1-8H3
InChIKeyJYAWOUOUQBCKSC-UHFFFAOYSA-N
MW613.98 g/mol
LogP9.75
Rot. Bonds2

About 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine

5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine (PubChem CID 101271386) has the molecular formula C33H43NO2S4 and a molecular weight of 613.98 g/mol. Its IUPAC name is 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine.

Molecular Properties

Compound Name5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine
PubChem CID101271386
Molecular FormulaC33H43NO2S4
Molecular Weight613.98 g/mol
Exact Mass613.22
IUPAC Name5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine
SMILESCOc1c2cc(C(C)(C)C)cc1SCSCc1cccc(c1N)CSCSc1cc(C(C)(C)C)cc(c1OC)C2
InChIInChI=1S/C33H43NO2S4/c1-32(2,3)25-13-23-12-24-14-26(33(4,5)6)16-28(31(24)36-8)40-20-38-18-22-11-9-10-21(29(22)34)17-37-19-39-27(15-25)30(23)35-7/h9-11,13-16H,12,17-20,34H2,1-8H3
InChIKeyJYAWOUOUQBCKSC-UHFFFAOYSA-N
XLogP9.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.98
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine with MolForge

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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
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
9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene
CID 11570146
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
5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-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)methyl]-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-diol
CID 101176004
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
5,11,17,23-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
2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine
CID 101165775
18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
CID 11289650
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

Frequently Asked Questions

What is the IUPAC name of 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine?
The IUPAC name of 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine (CID 101271386) is 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine.
What is the SMILES notation for 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine?
The canonical SMILES for 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine is COc1c2cc(C(C)(C)C)cc1SCSCc1cccc(c1N)CSCSc1cc(C(C)(C)C)cc(c1OC)C2.
What is the InChIKey of 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine?
The InChIKey is JYAWOUOUQBCKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO2S4/c1-32(2,3)25-13-23-12-24-14-26(33(4,5)6)16-28(31(24)36-8)40-20-38-18-22-11-9-10-21(29(22)34)17-37-19-39-27(15-25)30(23)35-7/h9-11,13-16H,12,17-20,34H2,1-8H3.
What are the key properties of 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine?
5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine has a molecular weight of 613.98 g/mol, XLogP of 9.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-ditert-butyl-25,27-dimethoxy-8,10,18,20-tetrathiatetracyclo[19.3.1.13,7.112,16]heptacosa-1(25),3(27),4,6,12(26),13,15,21,23-nonaen-26-amine is sourced from PubChem (CID 101271386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).