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

C43H56N4O7 — CID 10676487

IUPACmethyl (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
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C43H56N4O7/c1-11-13-14-15-18-54-27(7)39-25(5)33-20-32-24(4)29(16-17-37(48)51-8)41(46-32)30(19-38(49)52-9)42-40(43(50)53-10)26(6)34(47-42)21-35-28(12-2)23(3)31(44-35)22-36(39)45-33/h20-22,24,27,29,44-45H,11-19H2,1-10H3/b31-22-,32-20-,33-20-,34-21-,35-21-,36-22-,41-30-,42-30-/t24-,27?,29-/m0/s1
InChIKeyVHCDUSLSTHBADL-KEXNBTBXSA-N
MW740.94 g/mol
LogP8.81
Rot. Bonds14

About 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

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 (PubChem CID 10676487) has the molecular formula C43H56N4O7 and a molecular weight of 740.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10676487
Molecular FormulaC43H56N4O7
Molecular Weight740.94 g/mol
Exact Mass740.41
IUPAC Namemethyl (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
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C43H56N4O7/c1-11-13-14-15-18-54-27(7)39-25(5)33-20-32-24(4)29(16-17-37(48)51-8)41(46-32)30(19-38(49)52-9)42-40(43(50)53-10)26(6)34(47-42)21-35-28(12-2)23(3)31(44-35)22-36(39)45-33/h20-22,24,27,29,44-45H,11-19H2,1-10H3/b31-22-,32-20-,33-20-,34-21-,35-21-,36-22-,41-30-,42-30-/t24-,27?,29-/m0/s1
InChIKeyVHCDUSLSTHBADL-KEXNBTBXSA-N
XLogP8.81
TPSA145.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.94
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
(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
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 177118130
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
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
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
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of 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?
The InChIKey is VHCDUSLSTHBADL-KEXNBTBXSA-N. The full InChI is InChI=1S/C43H56N4O7/c1-11-13-14-15-18-54-27(7)39-25(5)33-20-32-24(4)29(16-17-37(48)51-8)41(46-32)30(19-38(49)52-9)42-40(43(50)53-10)26(6)34(47-42)21-35-28(12-2)23(3)31(44-35)22-36(39)45-33/h20-22,24,27,29,44-45H,11-19H2,1-10H3/b31-22-,32-20-,33-20-,34-21-,35-21-,36-22-,41-30-,42-30-/t24-,27?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 740.94 g/mol, XLogP of 8.81, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10676487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).