(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid

C41H52N4O7 — CID 162662584

IUPAC(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C41H52N4O7/c1-9-11-12-13-16-52-25(7)37-23(5)31-18-30-22(4)27(14-15-35(46)47)39(44-30)28(17-36(48)51-8)40-38(41(49)50)24(6)32(45-40)19-33-26(10-2)21(3)29(42-33)20-34(37)43-31/h18-20,22,25,27,43,45H,9-17H2,1-8H3,(H,46,47)(H,49,50)/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t22-,25?,27-/m0/s1
InChIKeyPSJSUDYGYPINKB-GQTBTVJHSA-N
MW712.89 g/mol
LogP9.10
Rot. Bonds14

About (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid

(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 162662584) has the molecular formula C41H52N4O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid
PubChem CID162662584
Molecular FormulaC41H52N4O7
Molecular Weight712.89 g/mol
Exact Mass712.38
IUPAC Name(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C41H52N4O7/c1-9-11-12-13-16-52-25(7)37-23(5)31-18-30-22(4)27(14-15-35(46)47)39(44-30)28(17-36(48)51-8)40-38(41(49)50)24(6)32(45-40)19-33-26(10-2)21(3)29(42-33)20-34(37)43-31/h18-20,22,25,27,43,45H,9-17H2,1-8H3,(H,46,47)(H,49,50)/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t22-,25?,27-/m0/s1
InChIKeyPSJSUDYGYPINKB-GQTBTVJHSA-N
XLogP9.10
TPSA167.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid with MolForge

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Related Compounds

Hematoporphyrin
CID 11103
(2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid
CID 5479494
Hematoporphyrin dihydrochloride
CID 159830
Visudyne
CID 5362420
Uroporphyrin I
CID 72424
uroporphyrin III
CID 72423
Bacteriochlorophyll
CID 6440857
3-[7,12,17-Tris(2-carboxyethyl)-8,13,18-tris(carboxymethyl)-3-methyl-23,24-dihydroporphyrin-2-yl]propanoic acid
CID 455611
Sirohydrochlorin
CID 196427
18-(2-Carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 5360596
Verteporfin D isomer
CID 9940086
Purpurin 18
CID 161493

Frequently Asked Questions

What is the IUPAC name of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid (CID 162662584) is (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid is CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)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-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is PSJSUDYGYPINKB-GQTBTVJHSA-N. The full InChI is InChI=1S/C41H52N4O7/c1-9-11-12-13-16-52-25(7)37-23(5)31-18-30-22(4)27(14-15-35(46)47)39(44-30)28(17-36(48)51-8)40-38(41(49)50)24(6)32(45-40)19-33-26(10-2)21(3)29(42-33)20-34(37)43-31/h18-20,22,25,27,43,45H,9-17H2,1-8H3,(H,46,47)(H,49,50)/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t22-,25?,27-/m0/s1.
What are the key properties of (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid?
(17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 712.89 g/mol, XLogP of 9.10, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-18-(2-carboxyethyl)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 162662584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).