N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide

C60H72N4O6 — CID 10677330

IUPACN-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1ccncc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1ccncc1)C2
InChIInChI=1S/C60H72N4O6/c1-57(2,3)47-29-39-25-43-33-49(59(7,8)9)35-45(53(43)69-23-21-63-55(67)37-13-17-61-18-14-37)27-41-31-48(58(4,5)6)32-42(52(41)66)28-46-36-50(60(10,11)12)34-44(26-40(30-47)51(39)65)54(46)70-24-22-64-56(68)38-15-19-62-20-16-38/h13-20,29-36,65-66H,21-28H2,1-12H3,(H,63,67)(H,64,68)
InChIKeyXEPJHIQXXZQNLJ-UHFFFAOYSA-N
MW945.26 g/mol
LogP11.37
Rot. Bonds10

About N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide

N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide (PubChem CID 10677330) has the molecular formula C60H72N4O6 and a molecular weight of 945.26 g/mol. Its IUPAC name is N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide
PubChem CID10677330
Molecular FormulaC60H72N4O6
Molecular Weight945.26 g/mol
Exact Mass944.55
IUPAC NameN-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1ccncc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1ccncc1)C2
InChIInChI=1S/C60H72N4O6/c1-57(2,3)47-29-39-25-43-33-49(59(7,8)9)35-45(53(43)69-23-21-63-55(67)37-13-17-61-18-14-37)27-41-31-48(58(4,5)6)32-42(52(41)66)28-46-36-50(60(10,11)12)34-44(26-40(30-47)51(39)65)54(46)70-24-22-64-56(68)38-15-19-62-20-16-38/h13-20,29-36,65-66H,21-28H2,1-12H3,(H,63,67)(H,64,68)
InChIKeyXEPJHIQXXZQNLJ-UHFFFAOYSA-N
XLogP11.37
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.26
LogP ≤ 511.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide (CID 10677330) is N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1ccncc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1ccncc1)C2.
What is the InChIKey of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide?
The InChIKey is XEPJHIQXXZQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N4O6/c1-57(2,3)47-29-39-25-43-33-49(59(7,8)9)35-45(53(43)69-23-21-63-55(67)37-13-17-61-18-14-37)27-41-31-48(58(4,5)6)32-42(52(41)66)28-46-36-50(60(10,11)12)34-44(26-40(30-47)51(39)65)54(46)70-24-22-64-56(68)38-15-19-62-20-16-38/h13-20,29-36,65-66H,21-28H2,1-12H3,(H,63,67)(H,64,68).
What are the key properties of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide?
N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide has a molecular weight of 945.26 g/mol, XLogP of 11.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(pyridine-4-carbonylamino)ethoxy]-25-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]oxy]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 10677330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).