[4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate

C70H42F6N4O16 — CID 167210983

IUPAC[4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate
SMILESO=C(Oc1cc(OCC2CO2)ccn1)C(N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)Oc1cc(OCC2CO2)ccn1)C(F)(F)F)C5=O)C(F)(F)F
InChIInChI=1S/C70H42F6N4O16/c71-69(72,73)61(67(85)95-51-25-39(21-23-77-51)87-31-41-33-89-41)79-63(81)43-27-47(91-35-13-5-1-6-14-35)55-56-48(92-36-15-7-2-8-16-36)28-45-54-46(66(84)80(65(45)83)62(70(74,75)76)68(86)96-52-26-40(22-24-78-52)88-32-42-34-90-42)30-50(94-38-19-11-4-12-20-38)58(60(54)56)57-49(93-37-17-9-3-10-18-37)29-44(64(79)82)53(43)59(55)57/h1-30,41-42,61-62H,31-34H2
InChIKeyZNJWAHPQNRNKOE-UHFFFAOYSA-N
MW1309.11 g/mol
LogP13.52
Rot. Bonds20

About [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate

[4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate (PubChem CID 167210983) has the molecular formula C70H42F6N4O16 and a molecular weight of 1309.11 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate.

Molecular Properties

Compound Name[4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate
PubChem CID167210983
Molecular FormulaC70H42F6N4O16
Molecular Weight1309.11 g/mol
Exact Mass1308.25
IUPAC Name[4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate
SMILESO=C(Oc1cc(OCC2CO2)ccn1)C(N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)Oc1cc(OCC2CO2)ccn1)C(F)(F)F)C5=O)C(F)(F)F
InChIInChI=1S/C70H42F6N4O16/c71-69(72,73)61(67(85)95-51-25-39(21-23-77-51)87-31-41-33-89-41)79-63(81)43-27-47(91-35-13-5-1-6-14-35)55-56-48(92-36-15-7-2-8-16-36)28-45-54-46(66(84)80(65(45)83)62(70(74,75)76)68(86)96-52-26-40(22-24-78-52)88-32-42-34-90-42)30-50(94-38-19-11-4-12-20-38)58(60(54)56)57-49(93-37-17-9-3-10-18-37)29-44(64(79)82)53(43)59(55)57/h1-30,41-42,61-62H,31-34H2
InChIKeyZNJWAHPQNRNKOE-UHFFFAOYSA-N
XLogP13.52
TPSA233.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.11
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate?
The IUPAC name of [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate (CID 167210983) is [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate.
What is the SMILES notation for [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate?
The canonical SMILES for [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate is O=C(Oc1cc(OCC2CO2)ccn1)C(N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)Oc1cc(OCC2CO2)ccn1)C(F)(F)F)C5=O)C(F)(F)F.
What is the InChIKey of [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate?
The InChIKey is ZNJWAHPQNRNKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42F6N4O16/c71-69(72,73)61(67(85)95-51-25-39(21-23-77-51)87-31-41-33-89-41)79-63(81)43-27-47(91-35-13-5-1-6-14-35)55-56-48(92-36-15-7-2-8-16-36)28-45-54-46(66(84)80(65(45)83)62(70(74,75)76)68(86)96-52-26-40(22-24-78-52)88-32-42-34-90-42)30-50(94-38-19-11-4-12-20-38)58(60(54)56)57-49(93-37-17-9-3-10-18-37)29-44(64(79)82)53(43)59(55)57/h1-30,41-42,61-62H,31-34H2.
What are the key properties of [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate?
[4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate has a molecular weight of 1309.11 g/mol, XLogP of 13.52, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-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]propanoate is sourced from PubChem (CID 167210983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).