Question 1

What is the IUPAC name of 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

Accepted Answer

The IUPAC name of 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 137258455) is 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Question 2

What is the SMILES notation for 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

Accepted Answer

The canonical SMILES for 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4COC)C(C)=C3CC.

Question 3

What is the InChIKey of 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

Accepted Answer

The InChIKey is MXGKFKROCAWLRS-MUEWNQAVSA-O. The full InChI is InChI=1S/C57H84N5O10P/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)69-34-41(35-71-73(66,67)70-29-28-62(7,8)9)72-54(65)27-26-43-38(4)48-31-46-39(5)45(36-68-10)51(59-46)32-47-37(3)42(12-2)50(58-47)33-49-40(6)55-52(63)30-44(56(43)60-48)57(55)61-49/h31-33,38,41,43H,11-30,34-36H2,1-10H3,(H2-,58,59,60,61,63,66,67)/p+1/t38-,41?,43-/m0/s1.

Question 4

What are the key properties of 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

Accepted Answer

2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1031.31 g/mol, XLogP of 11.86, 30 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 137258455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID	137258455
Molecular Formula	C57H85N5O10P+
Molecular Weight	1031.31 g/mol
Exact Mass	1030.60
IUPAC Name	2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4COC)C(C)=C3CC
InChI	InChI=1S/C57H84N5O10P/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)69-34-41(35-71-73(66,67)70-29-28-62(7,8)9)72-54(65)27-26-43-38(4)48-31-46-39(5)45(36-68-10)51(59-46)32-47-37(3)42(12-2)50(58-47)33-49-40(6)55-52(63)30-44(56(43)60-48)57(55)61-49/h31-33,38,41,43H,11-30,34-36H2,1-10H3,(H2-,58,59,60,61,63,66,67)/p+1/t38-,41?,43-/m0/s1
InChIKey	MXGKFKROCAWLRS-MUEWNQAVSA-O
XLogP	11.86
TPSA	186.93 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	30
Heavy Atoms	73
Complexity	—

Rule	Value
MW ≤ 500	1031.31
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

About 2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions