2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide

C94H74N2O10 — CID 177451392

IUPAC2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide
SMILESO=C(COc1c2cc(-c3ccccc3)cc1COCc1cc(-c3ccccc3)cc(c1OCC(=O)NCc1ccc3ccc4cccc5ccc1c3c45)COCc1cc(-c3ccccc3)cc(c1O)COCc1cc(-c3ccccc3)cc(c1O)COC2)NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C94H74N2O10/c97-85(95-47-69-33-31-67-29-27-63-23-13-25-65-35-37-83(69)89(67)87(63)65)57-105-93-79-43-73(61-19-9-3-10-20-61)45-81(93)55-104-56-82-46-74(62-21-11-4-12-22-62)44-80(94(82)106-58-86(98)96-48-70-34-32-68-30-28-64-24-14-26-66-36-38-84(70)90(68)88(64)66)54-103-52-78-42-72(60-17-7-2-8-18-60)40-76(92(78)100)50-101-49-75-39-71(59-15-5-1-6-16-59)41-77(91(75)99)51-102-53-79/h1-46,99-100H,47-58H2,(H,95,97)(H,96,98)
InChIKeyHFKZUQVBHRNSNZ-UHFFFAOYSA-N
MW1391.63 g/mol
LogP20.13
Rot. Bonds14

About 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide

2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide (PubChem CID 177451392) has the molecular formula C94H74N2O10 and a molecular weight of 1391.63 g/mol. Its IUPAC name is 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide
PubChem CID177451392
Molecular FormulaC94H74N2O10
Molecular Weight1391.63 g/mol
Exact Mass1390.53
IUPAC Name2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide
SMILESO=C(COc1c2cc(-c3ccccc3)cc1COCc1cc(-c3ccccc3)cc(c1OCC(=O)NCc1ccc3ccc4cccc5ccc1c3c45)COCc1cc(-c3ccccc3)cc(c1O)COCc1cc(-c3ccccc3)cc(c1O)COC2)NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C94H74N2O10/c97-85(95-47-69-33-31-67-29-27-63-23-13-25-65-35-37-83(69)89(67)87(63)65)57-105-93-79-43-73(61-19-9-3-10-20-61)45-81(93)55-104-56-82-46-74(62-21-11-4-12-22-62)44-80(94(82)106-58-86(98)96-48-70-34-32-68-30-28-64-24-14-26-66-36-38-84(70)90(68)88(64)66)54-103-52-78-42-72(60-17-7-2-8-18-60)40-76(92(78)100)50-101-49-75-39-71(59-15-5-1-6-16-59)41-77(91(75)99)51-102-53-79/h1-46,99-100H,47-58H2,(H,95,97)(H,96,98)
InChIKeyHFKZUQVBHRNSNZ-UHFFFAOYSA-N
XLogP20.13
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.63
LogP ≤ 520.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide?
The IUPAC name of 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide (CID 177451392) is 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide.
What is the SMILES notation for 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide?
The canonical SMILES for 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide is O=C(COc1c2cc(-c3ccccc3)cc1COCc1cc(-c3ccccc3)cc(c1OCC(=O)NCc1ccc3ccc4cccc5ccc1c3c45)COCc1cc(-c3ccccc3)cc(c1O)COCc1cc(-c3ccccc3)cc(c1O)COC2)NCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide?
The InChIKey is HFKZUQVBHRNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H74N2O10/c97-85(95-47-69-33-31-67-29-27-63-23-13-25-65-35-37-83(69)89(67)87(63)65)57-105-93-79-43-73(61-19-9-3-10-20-61)45-81(93)55-104-56-82-46-74(62-21-11-4-12-22-62)44-80(94(82)106-58-86(98)96-48-70-34-32-68-30-28-64-24-14-26-66-36-38-84(70)90(68)88(64)66)54-103-52-78-42-72(60-17-7-2-8-18-60)40-76(92(78)100)50-101-49-75-39-71(59-15-5-1-6-16-59)41-77(91(75)99)51-102-53-79/h1-46,99-100H,47-58H2,(H,95,97)(H,96,98).
What are the key properties of 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide?
2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide has a molecular weight of 1391.63 g/mol, XLogP of 20.13, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[34,35-dihydroxy-36-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-7,15,23,31-tetraphenyl-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaen-33-yl]oxy]-N-(pyren-1-ylmethyl)acetamide is sourced from PubChem (CID 177451392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).