methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

C41H50N4O7 — CID 164672550

IUPACmethyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4[C@@H](O)CCCOC1CCCCO1)C(C)=C3
InChIInChI=1S/C41H50N4O7/c1-23-18-27-19-31-24(2)28(12-14-38(47)49-5)34(43-31)22-35-29(13-15-39(48)50-6)25(3)32(44-35)21-33-26(4)41(36(45-33)20-30(23)42-27)37(46)10-9-17-52-40-11-7-8-16-51-40/h18-22,37,40,43-44,46H,7-17H2,1-6H3/b27-19-,30-20-,31-19-,32-21-,33-21-,34-22-,35-22-,36-20-/t37-,40?/m0/s1
InChIKeyFXEJXNWVOXXVRF-OMKDSTGSSA-N
MW710.87 g/mol
LogP7.32
Rot. Bonds12

About methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 164672550) has the molecular formula C41H50N4O7 and a molecular weight of 710.87 g/mol. Its IUPAC name is methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
PubChem CID164672550
Molecular FormulaC41H50N4O7
Molecular Weight710.87 g/mol
Exact Mass710.37
IUPAC Namemethyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4[C@@H](O)CCCOC1CCCCO1)C(C)=C3
InChIInChI=1S/C41H50N4O7/c1-23-18-27-19-31-24(2)28(12-14-38(47)49-5)34(43-31)22-35-29(13-15-39(48)50-6)25(3)32(44-35)21-33-26(4)41(36(45-33)20-30(23)42-27)37(46)10-9-17-52-40-11-7-8-16-51-40/h18-22,37,40,43-44,46H,7-17H2,1-6H3/b27-19-,30-20-,31-19-,32-21-,33-21-,34-22-,35-22-,36-20-/t37-,40?/m0/s1
InChIKeyFXEJXNWVOXXVRF-OMKDSTGSSA-N
XLogP7.32
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (CID 164672550) is methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4[C@@H](O)CCCOC1CCCCO1)C(C)=C3.
What is the InChIKey of methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
The InChIKey is FXEJXNWVOXXVRF-OMKDSTGSSA-N. The full InChI is InChI=1S/C41H50N4O7/c1-23-18-27-19-31-24(2)28(12-14-38(47)49-5)34(43-31)22-35-29(13-15-39(48)50-6)25(3)32(44-35)21-33-26(4)41(36(45-33)20-30(23)42-27)37(46)10-9-17-52-40-11-7-8-16-51-40/h18-22,37,40,43-44,46H,7-17H2,1-6H3/b27-19-,30-20-,31-19-,32-21-,33-21-,34-22-,35-22-,36-20-/t37-,40?/m0/s1.
What are the key properties of methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 710.87 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[(1S)-1-hydroxy-4-(oxan-2-yloxy)butyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 164672550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).