methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate

C40H68N4O8 — CID 45052415

IUPACmethyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)OC)C(CCC(=O)OC)C4C)C(CCC(=O)OC)C3C
InChIInChI=1S/C40H68N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h21-36,41-44H,9-20H2,1-8H3
InChIKeyCRVYNRHKSNDUIN-UHFFFAOYSA-N
MW733.00 g/mol
LogP3.74
Rot. Bonds12

About methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate

methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate (PubChem CID 45052415) has the molecular formula C40H68N4O8 and a molecular weight of 733.00 g/mol. Its IUPAC name is methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate
PubChem CID45052415
Molecular FormulaC40H68N4O8
Molecular Weight733.00 g/mol
Exact Mass732.50
IUPAC Namemethyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)OC)C(CCC(=O)OC)C4C)C(CCC(=O)OC)C3C
InChIInChI=1S/C40H68N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h21-36,41-44H,9-20H2,1-8H3
InChIKeyCRVYNRHKSNDUIN-UHFFFAOYSA-N
XLogP3.74
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.00
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate (CID 45052415) is methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate is COC(=O)CCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(C)C5CCC(=O)OC)C(CCC(=O)OC)C4C)C(CCC(=O)OC)C3C.
What is the InChIKey of methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate?
The InChIKey is CRVYNRHKSNDUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h21-36,41-44H,9-20H2,1-8H3.
What are the key properties of methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate?
methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate has a molecular weight of 733.00 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 45052415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).