Question 1

What is the IUPAC name of [(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?

Accepted Answer

The IUPAC name of [(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) is [(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.

Question 2

What is the SMILES notation for [(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?

Accepted Answer

The canonical SMILES for [(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 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.

Question 3

What is the InChIKey of [(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?

Accepted Answer

The InChIKey is ZDVPPNIAPNCWJH-CHWVMZIXSA-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.

Question 4

What are the key properties of [(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?

Accepted Answer

[(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 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.

Question 5

Where does this data come from?

Accepted Answer

All data for [(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 is sourced from PubChem (CID 135745389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1063.39
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

[(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

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	[(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
PubChem CID	135745389
Molecular Formula	C68H78N4O7
Molecular Weight	1063.39 g/mol
Exact Mass	1062.59
IUPAC Name	[(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
SMILES	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
InChI	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
InChIKey	ZDVPPNIAPNCWJH-CHWVMZIXSA-N
XLogP	15.16
TPSA	156.08 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	21
Heavy Atoms	79
Complexity	—