(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

C41H51N5O5 — CID 10747223

IUPAC(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)NCCCCCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C41H51N5O5/c1-9-12-13-14-15-18-42-40(48)37-38-28(16-17-35(47)51-8)24(6)31(45-38)19-29-22(4)26(10-2)33(43-29)20-30-23(5)27(11-3)34(44-30)21-32-25(7)36(41(49)50)39(37)46-32/h10,19-21,24,28,43-44H,2,9,11-18H2,1,3-8H3,(H,42,48)(H,49,50)/b29-19-,30-20-,31-19-,32-21-,33-20-,34-21-,38-37+,39-37+/t24-,28-/m0/s1
InChIKeyVZPUEBINDQPMMJ-QUGVGIPHSA-N
MW693.89 g/mol
LogP8.69
Rot. Bonds13

About (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 10747223) has the molecular formula C41H51N5O5 and a molecular weight of 693.89 g/mol. Its IUPAC name is (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
PubChem CID10747223
Molecular FormulaC41H51N5O5
Molecular Weight693.89 g/mol
Exact Mass693.39
IUPAC Name(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)NCCCCCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C41H51N5O5/c1-9-12-13-14-15-18-42-40(48)37-38-28(16-17-35(47)51-8)24(6)31(45-38)19-29-22(4)26(10-2)33(43-29)20-30-23(5)27(11-3)34(44-30)21-32-25(7)36(41(49)50)39(37)46-32/h10,19-21,24,28,43-44H,2,9,11-18H2,1,3-8H3,(H,42,48)(H,49,50)/b29-19-,30-20-,31-19-,32-21-,33-20-,34-21-,38-37+,39-37+/t24-,28-/m0/s1
InChIKeyVZPUEBINDQPMMJ-QUGVGIPHSA-N
XLogP8.69
TPSA150.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S,3S)-17-ethenyl-12-ethyl-7-(ethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-carboxylate
CID 10722762
methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 146640524
(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[3-tris(trimethylsilyloxy)silylpropylamino]ethyl]-18-[3-oxo-3-[3-tris(trimethylsilyloxy)silylpropylamino]propyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 164708413
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 168897478
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
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
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 3-[(4R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102101381
(17S,18S)-12-ethenyl-7-ethyl-18-(3-formyloxypropyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 159420376
3-[[(17S,18S)-7-ethyl-12-[(E)-hex-1-enyl]-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoic acid
CID 162782663
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
(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

Frequently Asked Questions

What is the IUPAC name of (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (CID 10747223) is (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2cc3nc(c(C(=O)NCCCCCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is VZPUEBINDQPMMJ-QUGVGIPHSA-N. The full InChI is InChI=1S/C41H51N5O5/c1-9-12-13-14-15-18-42-40(48)37-38-28(16-17-35(47)51-8)24(6)31(45-38)19-29-22(4)26(10-2)33(43-29)20-30-23(5)27(11-3)34(44-30)21-32-25(7)36(41(49)50)39(37)46-32/h10,19-21,24,28,43-44H,2,9,11-18H2,1,3-8H3,(H,42,48)(H,49,50)/b29-19-,30-20-,31-19-,32-21-,33-20-,34-21-,38-37+,39-37+/t24-,28-/m0/s1.
What are the key properties of (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 693.89 g/mol, XLogP of 8.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 10747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).