[(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate

C68H78N4O7 — CID 135745390

IUPAC[(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)[C@@H](CC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(=O)c2ccc5c(c2)C(=O)c2ccccc2C5=O)C4=N3)C(CC)=C1C
InChIInChI=1S/C68H78N4O7/c1-12-46-41(8)54-34-56-43(10)48(64(71-56)53-33-60(73)63-44(11)57(72-65(53)63)36-59-47(13-2)42(9)55(70-59)35-58(46)69-54)27-29-62(74)78-31-30-40(7)61(28-24-39(6)21-17-20-38(5)19-16-18-37(3)4)79-68(77)45-25-26-51-52(32-45)67(76)50-23-15-14-22-49(50)66(51)75/h12,14-15,22-23,25-26,30,32,34-39,43,48,61,71,73H,1,13,16-21,24,27-29,31,33H2,2-11H3/b40-30+,56-34-,58-35-,59-36-,64-53-/t38-,39-,43+,48+,61-/m1/s1
InChIKeyZDVPPNIAPNCWJH-VIEVREOMSA-N
MW1063.39 g/mol
LogP15.16
Rot. Bonds21

About [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate

[(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate (PubChem CID 135745390) has the molecular formula C68H78N4O7 and a molecular weight of 1063.39 g/mol. Its IUPAC name is [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate
PubChem CID135745390
Molecular FormulaC68H78N4O7
Molecular Weight1063.39 g/mol
Exact Mass1062.59
IUPAC Name[(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)[C@@H](CC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(=O)c2ccc5c(c2)C(=O)c2ccccc2C5=O)C4=N3)C(CC)=C1C
InChIInChI=1S/C68H78N4O7/c1-12-46-41(8)54-34-56-43(10)48(64(71-56)53-33-60(73)63-44(11)57(72-65(53)63)36-59-47(13-2)42(9)55(70-59)35-58(46)69-54)27-29-62(74)78-31-30-40(7)61(28-24-39(6)21-17-20-38(5)19-16-18-37(3)4)79-68(77)45-25-26-51-52(32-45)67(76)50-23-15-14-22-49(50)66(51)75/h12,14-15,22-23,25-26,30,32,34-39,43,48,61,71,73H,1,13,16-21,24,27-29,31,33H2,2-11H3/b40-30+,56-34-,58-35-,59-36-,64-53-/t38-,39-,43+,48+,61-/m1/s1
InChIKeyZDVPPNIAPNCWJH-VIEVREOMSA-N
XLogP15.16
TPSA156.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.39
LogP ≤ 515.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]benzoate
CID 136931440
4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]benzoic acid
CID 136931441
3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 136931445
4-[22-(2-Carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]benzoic acid
CID 136980550
tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]benzoate;4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]benzoic acid
CID 158300567
[(E,4S,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate
CID 135745389
[(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 135759476
methyl 4-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]benzoate
CID 136246263
[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl] benzoate
CID 136672899
[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl] 2-methylbenzoate
CID 136672901
[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl] 4-methylbenzoate
CID 136672902
[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl] 3-methylbenzoate
CID 136672903

Frequently Asked Questions

What is the IUPAC name of [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate (CID 135745390) is [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)[C@@H](CC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(=O)c2ccc5c(c2)C(=O)c2ccccc2C5=O)C4=N3)C(CC)=C1C.
What is the InChIKey of [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ZDVPPNIAPNCWJH-VIEVREOMSA-N. The full InChI is InChI=1S/C68H78N4O7/c1-12-46-41(8)54-34-56-43(10)48(64(71-56)53-33-60(73)63-44(11)57(72-65(53)63)36-59-47(13-2)42(9)55(70-59)35-58(46)69-54)27-29-62(74)78-31-30-40(7)61(28-24-39(6)21-17-20-38(5)19-16-18-37(3)4)79-68(77)45-25-26-51-52(32-45)67(76)50-23-15-14-22-49(50)66(51)75/h12,14-15,22-23,25-26,30,32,34-39,43,48,61,71,73H,1,13,16-21,24,27-29,31,33H2,2-11H3/b40-30+,56-34-,58-35-,59-36-,64-53-/t38-,39-,43+,48+,61-/m1/s1.
What are the key properties of [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate?
[(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 1063.39 g/mol, XLogP of 15.16, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,7R,11R)-1-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3,7,11,15-tetramethylhexadec-2-en-4-yl] 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 135745390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).