methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C53H64N4O14S2 — CID 171648652

About methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 171648652) has the molecular formula C53H64N4O14S2 and a molecular weight of 1045.24 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 171648652
• Molecular Formula: C53H64N4O14S2
• Molecular Weight: 1045.24 g/mol
• Exact Mass: 1044.39
• IUPAC Name: methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)SCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C53H64N4O14S2/c1-13-33-25(3)37-21-39-27(5)35(16-17-44(62)65-11)47(56-39)36(20-45(63)66-12)48-46(28(6)40(57-48)23-42-34(14-2)26(4)38(55-42)22-41(33)54-37)52(64)72-18-15-19-73-53-51(70-32(10)61)50(69-31(9)60)49(68-30(8)59)43(71-53)24-67-29(7)58/h13,21-23,27,35,43,49-51,53-55H,1,14-20,24H2,2-12H3/b37-21-,38-22-,39-21-,40-23-,41-22-,42-23-,47-36-,48-36-/t27-,35-,43+,49+,50-,51+,53-/m0/s1
• InChIKey: MYUCECOYCQYQMS-UDIIRLEESA-N
• XLogP: 8.09
• TPSA: 241.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.24
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 171648652) is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)SCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is MYUCECOYCQYQMS-UDIIRLEESA-N. The full InChI is InChI=1S/C53H64N4O14S2/c1-13-33-25(3)37-21-39-27(5)35(16-17-44(62)65-11)47(56-39)36(20-45(63)66-12)48-46(28(6)40(57-48)23-42-34(14-2)26(4)38(55-42)22-41(33)54-37)52(64)72-18-15-19-73-53-51(70-32(10)61)50(69-31(9)60)49(68-30(8)59)43(71-53)24-67-29(7)58/h13,21-23,27,35,43,49-51,53-55H,1,14-20,24H2,2-12H3/b37-21-,38-22-,39-21-,40-23-,41-22-,42-23-,47-36-,48-36-/t27-,35-,43+,49+,50-,51+,53-/m0/s1.

What are the key properties of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 1045.24 g/mol, XLogP of 8.09, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropylsulfanylcarbonyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 171648652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).