5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol

C33H35NO5S — CID 170679070

IUPAC5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol
SMILESCC(C)(C)c1c(O)c(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)cc2c(O)c(O)c(O)c(O)c12
InChIInChI=1S/C33H35NO5S/c1-31(2,3)23-22-17(26(36)28(38)29(39)27(22)37)12-18(25(23)35)24-30-15(8-11-34-24)16-13-19-20(14-21(16)40-30)33(6,7)10-9-32(19,4)5/h8,11-14,35-39H,9-10H2,1-7H3
InChIKeyBUDURIWPNNOUPG-UHFFFAOYSA-N
MW557.71 g/mol
LogP8.44
Rot. Bonds1

About 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol

5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol (PubChem CID 170679070) has the molecular formula C33H35NO5S and a molecular weight of 557.71 g/mol. Its IUPAC name is 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol.

Molecular Properties

Compound Name5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol
PubChem CID170679070
Molecular FormulaC33H35NO5S
Molecular Weight557.71 g/mol
Exact Mass557.22
IUPAC Name5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol
SMILESCC(C)(C)c1c(O)c(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)cc2c(O)c(O)c(O)c(O)c12
InChIInChI=1S/C33H35NO5S/c1-31(2,3)23-22-17(26(36)28(38)29(39)27(22)37)12-18(25(23)35)24-30-15(8-11-34-24)16-13-19-20(14-21(16)40-30)33(6,7)10-9-32(19,4)5/h8,11-14,35-39H,9-10H2,1-7H3
InChIKeyBUDURIWPNNOUPG-UHFFFAOYSA-N
XLogP8.44
TPSA114.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol with MolForge

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Related Compounds

5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium
CID 170679265
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170679295
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170679302
4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679055
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170678790
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793
18-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14(19),15,17,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 170678288
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium
CID 170678646
15,15,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene
CID 170678582
7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
7-(4-tert-butylnaphthalen-2-yl)-16,16,19,19-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
CID 170678326
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol?
The IUPAC name of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol (CID 170679070) is 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol.
What is the SMILES notation for 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol?
The canonical SMILES for 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol is CC(C)(C)c1c(O)c(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)cc2c(O)c(O)c(O)c(O)c12.
What is the InChIKey of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol?
The InChIKey is BUDURIWPNNOUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5S/c1-31(2,3)23-22-17(26(36)28(38)29(39)27(22)37)12-18(25(23)35)24-30-15(8-11-34-24)16-13-19-20(14-21(16)40-30)33(6,7)10-9-32(19,4)5/h8,11-14,35-39H,9-10H2,1-7H3.
What are the key properties of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol?
5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol has a molecular weight of 557.71 g/mol, XLogP of 8.44, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol is sourced from PubChem (CID 170679070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).