(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

C36H42N4O7 — CID 10219242

IUPAC(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESCCOC(C)c1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C36H42N4O7/c1-8-21-16(3)24-15-29-32(20(7)47-9-2)18(5)26(38-29)13-25-17(4)22(10-11-30(41)42)34(39-25)23(12-31(43)44)35-33(36(45)46)19(6)27(40-35)14-28(21)37-24/h13-15,17,20,22,37-38H,8-12H2,1-7H3,(H,41,42)(H,43,44)(H,45,46)/b24-15-,25-13-,26-13-,27-14-,28-14-,29-15-,34-23-,35-23-/t17-,20?,22-/m0/s1
InChIKeyZQSOOKJFPYUVND-BMSGEEPKSA-N
MW642.75 g/mol
LogP6.99
Rot. Bonds10

About (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 10219242) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
PubChem CID10219242
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Name(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESCCOC(C)c1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C36H42N4O7/c1-8-21-16(3)24-15-29-32(20(7)47-9-2)18(5)26(38-29)13-25-17(4)22(10-11-30(41)42)34(39-25)23(12-31(43)44)35-33(36(45)46)19(6)27(40-35)14-28(21)37-24/h13-15,17,20,22,37-38H,8-12H2,1-7H3,(H,41,42)(H,43,44)(H,45,46)/b24-15-,25-13-,26-13-,27-14-,28-14-,29-15-,34-23-,35-23-/t17-,20?,22-/m0/s1
InChIKeyZQSOOKJFPYUVND-BMSGEEPKSA-N
XLogP6.99
TPSA178.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid with MolForge

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Related Compounds

3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 101340710
3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763755
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 52919925
methyl (17S,18S)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 10676487
(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763753
2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethyl-trimethylazanium
CID 164708432
18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 165055352
18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,5,8,13,17-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 59972126
3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763762
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735
(2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane
CID 159032672

Frequently Asked Questions

What is the IUPAC name of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (CID 10219242) is (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is CCOC(C)c1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(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)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is ZQSOOKJFPYUVND-BMSGEEPKSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-8-21-16(3)24-15-29-32(20(7)47-9-2)18(5)26(38-29)13-25-17(4)22(10-11-30(41)42)34(39-25)23(12-31(43)44)35-33(36(45)46)19(6)27(40-35)14-28(21)37-24/h13-15,17,20,22,37-38H,8-12H2,1-7H3,(H,41,42)(H,43,44)(H,45,46)/b24-15-,25-13-,26-13-,27-14-,28-14-,29-15-,34-23-,35-23-/t17-,20?,22-/m0/s1.
What are the key properties of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 642.75 g/mol, XLogP of 6.99, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 10219242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).