methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C40H52N4O6S — CID 168897486

IUPACmethyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)CC4C)c(C)c3C(C)OCCCSC1CC(O)CC(CO)O1
InChIInChI=1S/C40H52N4O6S/c1-9-28-21(3)31-18-35-37(25(7)49-11-10-12-51-36-15-26(46)14-27(19-45)50-36)22(4)32(43-35)16-29-20(2)13-30(41-29)24(6)39-38(40(47)48-8)23(5)33(44-39)17-34(28)42-31/h16-18,20,25-27,36,42-43,45-46H,9-15,19H2,1-8H3/b29-16-,30-24-,31-18-,32-16-,33-17-,34-17-,35-18-,39-24-
InChIKeyHSNGKYFGDKWZSW-HQUWJRFJSA-N
MW716.94 g/mol
LogP7.31
Rot. Bonds10

About methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 168897486) has the molecular formula C40H52N4O6S and a molecular weight of 716.94 g/mol. Its IUPAC name is methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
PubChem CID168897486
Molecular FormulaC40H52N4O6S
Molecular Weight716.94 g/mol
Exact Mass716.36
IUPAC Namemethyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)CC4C)c(C)c3C(C)OCCCSC1CC(O)CC(CO)O1
InChIInChI=1S/C40H52N4O6S/c1-9-28-21(3)31-18-35-37(25(7)49-11-10-12-51-36-15-26(46)14-27(19-45)50-36)22(4)32(43-35)16-29-20(2)13-30(41-29)24(6)39-38(40(47)48-8)23(5)33(44-39)17-34(28)42-31/h16-18,20,25-27,36,42-43,45-46H,9-15,19H2,1-8H3/b29-16-,30-24-,31-18-,32-16-,33-17-,34-17-,35-18-,39-24-
InChIKeyHSNGKYFGDKWZSW-HQUWJRFJSA-N
XLogP7.31
TPSA142.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.94
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 168897486) is methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)CC4C)c(C)c3C(C)OCCCSC1CC(O)CC(CO)O1.
What is the InChIKey of methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is HSNGKYFGDKWZSW-HQUWJRFJSA-N. The full InChI is InChI=1S/C40H52N4O6S/c1-9-28-21(3)31-18-35-37(25(7)49-11-10-12-51-36-15-26(46)14-27(19-45)50-36)22(4)32(43-35)16-29-20(2)13-30(41-29)24(6)39-38(40(47)48-8)23(5)33(44-39)17-34(28)42-31/h16-18,20,25-27,36,42-43,45-46H,9-15,19H2,1-8H3/b29-16-,30-24-,31-18-,32-16-,33-17-,34-17-,35-18-,39-24-.
What are the key properties of methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 716.94 g/mol, XLogP of 7.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-12-[1-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]ethyl]-3,8,13,17,20-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 168897486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).