tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate

C71H52N2O17 — CID 167229284

IUPACtert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate
SMILESC#CCOc1ccc(Oc2cc3c4c(cc(Oc5ccc(OCC#C)cc5)c5c6c(Oc7ccc(OCC#C)cc7)cc7c8c(cc(Oc9ccc(OCC#C)cc9)c(c2c45)c86)C(=O)N(CC(=O)OC(C)(C)O)C7=O)C(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1
InChIInChI=1S/C71H52N2O17/c1-10-30-81-40-14-22-44(23-15-40)85-52-34-48-58-49(67(77)72(66(48)76)38-56(74)89-70(5,6)7)35-53(86-45-24-16-41(17-25-45)82-31-11-2)61-63-55(88-47-28-20-43(21-29-47)84-33-13-4)37-51-59-50(68(78)73(69(51)79)39-57(75)90-71(8,9)80)36-54(62(65(59)63)60(52)64(58)61)87-46-26-18-42(19-27-46)83-32-12-3/h1-4,14-29,34-37,80H,30-33,38-39H2,5-9H3
InChIKeyNFRUHPHPODIAAZ-UHFFFAOYSA-N
MW1205.19 g/mol
LogP11.76
Rot. Bonds21

About tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate

tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate (PubChem CID 167229284) has the molecular formula C71H52N2O17 and a molecular weight of 1205.19 g/mol. Its IUPAC name is tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate
PubChem CID167229284
Molecular FormulaC71H52N2O17
Molecular Weight1205.19 g/mol
Exact Mass1204.33
IUPAC Nametert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate
SMILESC#CCOc1ccc(Oc2cc3c4c(cc(Oc5ccc(OCC#C)cc5)c5c6c(Oc7ccc(OCC#C)cc7)cc7c8c(cc(Oc9ccc(OCC#C)cc9)c(c2c45)c86)C(=O)N(CC(=O)OC(C)(C)O)C7=O)C(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1
InChIInChI=1S/C71H52N2O17/c1-10-30-81-40-14-22-44(23-15-40)85-52-34-48-58-49(67(77)72(66(48)76)38-56(74)89-70(5,6)7)35-53(86-45-24-16-41(17-25-45)82-31-11-2)61-63-55(88-47-28-20-43(21-29-47)84-33-13-4)37-51-59-50(68(78)73(69(51)79)39-57(75)90-71(8,9)80)36-54(62(65(59)63)60(52)64(58)61)87-46-26-18-42(19-27-46)83-32-12-3/h1-4,14-29,34-37,80H,30-33,38-39H2,5-9H3
InChIKeyNFRUHPHPODIAAZ-UHFFFAOYSA-N
XLogP11.76
TPSA221.43 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.19
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
The IUPAC name of tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate (CID 167229284) is tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate is C#CCOc1ccc(Oc2cc3c4c(cc(Oc5ccc(OCC#C)cc5)c5c6c(Oc7ccc(OCC#C)cc7)cc7c8c(cc(Oc9ccc(OCC#C)cc9)c(c2c45)c86)C(=O)N(CC(=O)OC(C)(C)O)C7=O)C(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1.
What is the InChIKey of tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
The InChIKey is NFRUHPHPODIAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H52N2O17/c1-10-30-81-40-14-22-44(23-15-40)85-52-34-48-58-49(67(77)72(66(48)76)38-56(74)89-70(5,6)7)35-53(86-45-24-16-41(17-25-45)82-31-11-2)61-63-55(88-47-28-20-43(21-29-47)84-33-13-4)37-51-59-50(68(78)73(69(51)79)39-57(75)90-71(8,9)80)36-54(62(65(59)63)60(52)64(58)61)87-46-26-18-42(19-27-46)83-32-12-3/h1-4,14-29,34-37,80H,30-33,38-39H2,5-9H3.
What are the key properties of tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate has a molecular weight of 1205.19 g/mol, XLogP of 11.76, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[18-[2-(2-hydroxypropan-2-yloxy)-2-oxoethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-prop-2-ynoxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate is sourced from PubChem (CID 167229284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).