3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid

C36H38N4O7 — CID 135759444

IUPAC3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(\O)C(=O)OC)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C
InChIInChI=1S/C36H38N4O7/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)42)32(39-25)31(34(43)36(45)47-8)33-30(35(44)46-7)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,43H,1,10-12H2,2-8H3,(H,41,42)/b24-14-,25-13-,26-15-,34-31+/t18-,22-/m0/s1
InChIKeyLQYXTOIDTDPFSA-KJTSVYNTSA-N
MW638.72 g/mol
LogP6.23
Rot. Bonds7

About 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid

3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid (PubChem CID 135759444) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid
PubChem CID135759444
Molecular FormulaC36H38N4O7
Molecular Weight638.72 g/mol
Exact Mass638.27
IUPAC Name3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(\O)C(=O)OC)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C
InChIInChI=1S/C36H38N4O7/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)42)32(39-25)31(34(43)36(45)47-8)33-30(35(44)46-7)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,43H,1,10-12H2,2-8H3,(H,41,42)/b24-14-,25-13-,26-15-,34-31+/t18-,22-/m0/s1
InChIKeyLQYXTOIDTDPFSA-KJTSVYNTSA-N
XLogP6.23
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid (CID 135759444) is 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid is C=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(\O)C(=O)OC)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C.
What is the InChIKey of 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid?
The InChIKey is LQYXTOIDTDPFSA-KJTSVYNTSA-N. The full InChI is InChI=1S/C36H38N4O7/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)42)32(39-25)31(34(43)36(45)47-8)33-30(35(44)46-7)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,43H,1,10-12H2,2-8H3,(H,41,42)/b24-14-,25-13-,26-15-,34-31+/t18-,22-/m0/s1.
What are the key properties of 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid?
3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid has a molecular weight of 638.72 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,20E)-8-ethenyl-13-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-methoxycarbonyl-3,7,12,17-tetramethyl-3,22-dihydro-2H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135759444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).