(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

C38H48N4O5 — CID 170274686

IUPAC(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCOCCC1=C(C)c2cc3nc(c(C)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C38H48N4O5/c1-8-10-11-15-47-16-14-26-21(4)28-17-30-22(5)27(12-13-34(43)44)36(41-30)24(7)37-35(38(45)46)23(6)31(42-37)19-32-25(9-2)20(3)29(39-32)18-33(26)40-28/h17-19,22,27,39,42H,8-16H2,1-7H3,(H,43,44)(H,45,46)/b28-17-,29-18-,30-17-,31-19-,32-19-,33-18-,36-24-,37-24-/t22-,27-/m0/s1
InChIKeyYIJMOGSUIPDKSS-PWQCCWMQSA-N
MW640.82 g/mol
LogP8.78
Rot. Bonds12

About (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 170274686) has the molecular formula C38H48N4O5 and a molecular weight of 640.82 g/mol. Its IUPAC name is (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
PubChem CID170274686
Molecular FormulaC38H48N4O5
Molecular Weight640.82 g/mol
Exact Mass640.36
IUPAC Name(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCOCCC1=C(C)c2cc3nc(c(C)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C38H48N4O5/c1-8-10-11-15-47-16-14-26-21(4)28-17-30-22(5)27(12-13-34(43)44)36(41-30)24(7)37-35(38(45)46)23(6)31(42-37)19-32-25(9-2)20(3)29(39-32)18-33(26)40-28/h17-19,22,27,39,42H,8-16H2,1-7H3,(H,43,44)(H,45,46)/b28-17-,29-18-,30-17-,31-19-,32-19-,33-18-,36-24-,37-24-/t22-,27-/m0/s1
InChIKeyYIJMOGSUIPDKSS-PWQCCWMQSA-N
XLogP8.78
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-[(heptylamino)methyl]-3,8,13,17,20-pentamethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
CID 164944987
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
CID 173050571
bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)
CID 165090046
ethyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,17,20-pentamethyl-2,3,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 174068050
(17S)-20-(carboxymethyl)-18-[3-(dimethylaminooxy)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
CID 174262470
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 135682946
(2S,3S)-7-[(5-amino-1-carboxypentyl)carbamoyl]-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,22,23-tetrahydroporphyrin-5-carboxylic acid
CID 173486881

Frequently Asked Questions

What is the IUPAC name of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (CID 170274686) is (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is CCCCCOCCC1=C(C)c2cc3nc(c(C)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is YIJMOGSUIPDKSS-PWQCCWMQSA-N. The full InChI is InChI=1S/C38H48N4O5/c1-8-10-11-15-47-16-14-26-21(4)28-17-30-22(5)27(12-13-34(43)44)36(41-30)24(7)37-35(38(45)46)23(6)31(42-37)19-32-25(9-2)20(3)29(39-32)18-33(26)40-28/h17-19,22,27,39,42H,8-16H2,1-7H3,(H,43,44)(H,45,46)/b28-17-,29-18-,30-17-,31-19-,32-19-,33-18-,36-24-,37-24-/t22-,27-/m0/s1.
What are the key properties of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid?
(17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 640.82 g/mol, XLogP of 8.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17,20-pentamethyl-12-(2-pentoxyethyl)-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 170274686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).