3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

C49H70N4O6 — CID 139592479

IUPAC3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=C1\NC(Cc3[nH]c(c(CCC(=O)O)c3C=O)/C=C3\NC(C2)C(C)=C3CCC(=O)O)C(C)=C1[C@@H](O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C49H70N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,25-30,38,40,46,50-53,55H,1,10-24H2,2-8H3,(H,56,57)(H,58,59)/b42-26-,45-25-/t29-,30+,38?,40?,46+/m1/s1
InChIKeyZQBIMCUDXUESRD-RVEJPHEWSA-N
MW811.12 g/mol
LogP9.85
Rot. Bonds21

About 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (PubChem CID 139592479) has the molecular formula C49H70N4O6 and a molecular weight of 811.12 g/mol. Its IUPAC name is 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
PubChem CID139592479
Molecular FormulaC49H70N4O6
Molecular Weight811.12 g/mol
Exact Mass810.53
IUPAC Name3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c2[nH]c(c1C)/C=C1\NC(Cc3[nH]c(c(CCC(=O)O)c3C=O)/C=C3\NC(C2)C(C)=C3CCC(=O)O)C(C)=C1[C@@H](O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C49H70N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,25-30,38,40,46,50-53,55H,1,10-24H2,2-8H3,(H,56,57)(H,58,59)/b42-26-,45-25-/t29-,30+,38?,40?,46+/m1/s1
InChIKeyZQBIMCUDXUESRD-RVEJPHEWSA-N
XLogP9.85
TPSA167.54 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 59.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(6S,9Z,15Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,6,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 5326437
3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 56973430
3-[(7Z,11Z,17Z)-14-(2-carboxyethyl)-4,19-bis(ethenyl)-5,9,15,20-tetramethyl-2-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,7,9,11,13,15,17,19-nonaen-10-yl]propanoic acid
CID 50909906
3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 177091608
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 91014558
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid
CID 123550492
3-[(1Z,4Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12-trimethyl-17-methylidene-22,23-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54698040
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
CID 132775164
(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
CID 54506271
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (CID 139592479) is 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is C=Cc1c2[nH]c(c1C)/C=C1\NC(Cc3[nH]c(c(CCC(=O)O)c3C=O)/C=C3\NC(C2)C(C)=C3CCC(=O)O)C(C)=C1[C@@H](O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The InChIKey is ZQBIMCUDXUESRD-RVEJPHEWSA-N. The full InChI is InChI=1S/C49H70N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,25-30,38,40,46,50-53,55H,1,10-24H2,2-8H3,(H,56,57)(H,58,59)/b42-26-,45-25-/t29-,30+,38?,40?,46+/m1/s1.
What are the key properties of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid has a molecular weight of 811.12 g/mol, XLogP of 9.85, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,10Z)-18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,5S,9R)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-4,5,14,15,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 139592479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).