methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate

C37H44N4O6 — CID 91376860

IUPACmethyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate
SMILESC=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)OC)c3[nH]c(c(C)c3C(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)OC)[C@@H]1C
InChIInChI=1S/C37H44N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24,38-41H,1,11-14H2,2-9H3/t20-,24-/m0/s1
InChIKeyBWXMUPQLGAUKIX-RDPSFJRHSA-N
MW640.78 g/mol
LogP4.68
Rot. Bonds8

About methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate

methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate (PubChem CID 91376860) has the molecular formula C37H44N4O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate
PubChem CID91376860
Molecular FormulaC37H44N4O6
Molecular Weight640.78 g/mol
Exact Mass640.33
IUPAC Namemethyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate
SMILESC=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)OC)c3[nH]c(c(C)c3C(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)OC)[C@@H]1C
InChIInChI=1S/C37H44N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24,38-41H,1,11-14H2,2-9H3/t20-,24-/m0/s1
InChIKeyBWXMUPQLGAUKIX-RDPSFJRHSA-N
XLogP4.68
TPSA138.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.78
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate (CID 91376860) is methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate is C=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)OC)c3[nH]c(c(C)c3C(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)OC)[C@@H]1C.
What is the InChIKey of methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate?
The InChIKey is BWXMUPQLGAUKIX-RDPSFJRHSA-N. The full InChI is InChI=1S/C37H44N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24,38-41H,1,11-14H2,2-9H3/t20-,24-/m0/s1.
What are the key properties of methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate?
methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate has a molecular weight of 640.78 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylate is sourced from PubChem (CID 91376860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).