methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate

C34H38N4O4 — CID 163185270

IUPACmethyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate
SMILESC=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C34H38N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,19,23,36,38H,1,10-12H2,2-8H3/b24-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-16-,31-16-/t19-,23-/m0/s1
InChIKeyJTCDFHYXXXMIQC-IADXWTJSSA-N
MW566.70 g/mol
LogP7.24
Rot. Bonds6

About methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate

methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate (PubChem CID 163185270) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate
PubChem CID163185270
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Namemethyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate
SMILESC=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C34H38N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,19,23,36,38H,1,10-12H2,2-8H3/b24-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-16-,31-16-/t19-,23-/m0/s1
InChIKeyJTCDFHYXXXMIQC-IADXWTJSSA-N
XLogP7.24
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate (CID 163185270) is methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate is C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate?
The InChIKey is JTCDFHYXXXMIQC-IADXWTJSSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,19,23,36,38H,1,10-12H2,2-8H3/b24-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-16-,31-16-/t19-,23-/m0/s1.
What are the key properties of methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate?
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate has a molecular weight of 566.70 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 163185270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).