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

C54H67N5O14S — CID 171648762

About methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 171648762) has the molecular formula C54H67N5O14S and a molecular weight of 1042.22 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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 171648762
• Molecular Formula: C54H67N5O14S
• Molecular Weight: 1042.22 g/mol
• Exact Mass: 1041.44
• IUPAC Name: methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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)N(C)CCCS[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/C54H67N5O14S/c1-14-34-26(3)38-22-40-28(5)36(17-18-45(64)67-12)48(57-40)37(21-46(65)68-13)49-47(29(6)41(58-49)24-43-35(15-2)27(4)39(56-43)23-42(34)55-38)53(66)59(11)19-16-20-74-54-52(72-33(10)63)51(71-32(9)62)50(70-31(8)61)44(73-54)25-69-30(7)60/h14,22-24,28,36,44,50-52,54-56H,1,15-21,25H2,2-13H3/b38-22-,39-23-,40-22-,41-24-,42-23-,43-24-,48-37-,49-37-/t28-,36-,44+,50+,51-,52+,54-/m0/s1
• InChIKey: RGGAPFWHLBTUFV-OANPATOSSA-N
• XLogP: 7.29
• TPSA: 244.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.22
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 171648762) is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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)N(C)CCCS[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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is RGGAPFWHLBTUFV-OANPATOSSA-N. The full InChI is InChI=1S/C54H67N5O14S/c1-14-34-26(3)38-22-40-28(5)36(17-18-45(64)67-12)48(57-40)37(21-46(65)68-13)49-47(29(6)41(58-49)24-43-35(15-2)27(4)39(56-43)23-42(34)55-38)53(66)59(11)19-16-20-74-54-52(72-33(10)63)51(71-32(9)62)50(70-31(8)61)44(73-54)25-69-30(7)60/h14,22-24,28,36,44,50-52,54-56H,1,15-21,25H2,2-13H3/b38-22-,39-23-,40-22-,41-24-,42-23-,43-24-,48-37-,49-37-/t28-,36-,44+,50+,51-,52+,54-/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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 1042.22 g/mol, XLogP of 7.29, 18 rotatable bonds, 2 hydrogen bond donors, and 17 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-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 171648762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).