N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide

C66H70N2O6S4 — CID 56837529

IUPACN-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)S2
InChIInChI=1S/C66H70N2O6S4/c1-63(2,3)41-31-49-57(69)50(32-41)76-54-36-44(66(10,11)12)38-56(60(54)74-30-28-68-62(72)48-26-18-22-40-20-14-16-24-46(40)48)78-52-34-42(64(4,5)6)33-51(58(52)70)77-55-37-43(65(7,8)9)35-53(75-49)59(55)73-29-27-67-61(71)47-25-17-21-39-19-13-15-23-45(39)47/h13-26,31-38,69-70H,27-30H2,1-12H3,(H,67,71)(H,68,72)
InChIKeyQIHHFBQLRGXHPW-UHFFFAOYSA-N
MW1115.56 g/mol
LogP17.13
Rot. Bonds10

About N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide

N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide (PubChem CID 56837529) has the molecular formula C66H70N2O6S4 and a molecular weight of 1115.56 g/mol. Its IUPAC name is N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide
PubChem CID56837529
Molecular FormulaC66H70N2O6S4
Molecular Weight1115.56 g/mol
Exact Mass1114.41
IUPAC NameN-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)S2
InChIInChI=1S/C66H70N2O6S4/c1-63(2,3)41-31-49-57(69)50(32-41)76-54-36-44(66(10,11)12)38-56(60(54)74-30-28-68-62(72)48-26-18-22-40-20-14-16-24-46(40)48)78-52-34-42(64(4,5)6)33-51(58(52)70)77-55-37-43(65(7,8)9)35-53(75-49)59(55)73-29-27-67-61(71)47-25-17-21-39-19-13-15-23-45(39)47/h13-26,31-38,69-70H,27-30H2,1-12H3,(H,67,71)(H,68,72)
InChIKeyQIHHFBQLRGXHPW-UHFFFAOYSA-N
XLogP17.13
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.56
LogP ≤ 517.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-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-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide (CID 56837529) is N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc3ccccc13)S2.
What is the InChIKey of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
The InChIKey is QIHHFBQLRGXHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N2O6S4/c1-63(2,3)41-31-49-57(69)50(32-41)76-54-36-44(66(10,11)12)38-56(60(54)74-30-28-68-62(72)48-26-18-22-40-20-14-16-24-46(40)48)78-52-34-42(64(4,5)6)33-51(58(52)70)77-55-37-43(65(7,8)9)35-53(75-49)59(55)73-29-27-67-61(71)47-25-17-21-39-19-13-15-23-45(39)47/h13-26,31-38,69-70H,27-30H2,1-12H3,(H,67,71)(H,68,72).
What are the key properties of N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide?
N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide has a molecular weight of 1115.56 g/mol, XLogP of 17.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-(naphthalene-1-carbonylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 56837529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).