3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid

C34H46N4O8 — CID 156593638

IUPAC3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
SMILESCc1c2[nH]c(c1C(O)CO)/C=C1\NC(/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\C3N/C(=C\2)C(C(O)CO)C3C)C(CCC(=O)O)C1C
InChIInChI=1S/C34H46N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,16-17,20,23,26,29-30,33,35-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46)/b21-9-,22-10-,25-12-,28-11-
InChIKeyQYSXPUFNPKQTJL-RXCYZOFLSA-N
MW638.76 g/mol
LogP0.63
Rot. Bonds10

About 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid

3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid (PubChem CID 156593638) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
PubChem CID156593638
Molecular FormulaC34H46N4O8
Molecular Weight638.76 g/mol
Exact Mass638.33
IUPAC Name3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
SMILESCc1c2[nH]c(c1C(O)CO)/C=C1\NC(/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\C3N/C(=C\2)C(C(O)CO)C3C)C(CCC(=O)O)C1C
InChIInChI=1S/C34H46N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,16-17,20,23,26,29-30,33,35-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46)/b21-9-,22-10-,25-12-,28-11-
InChIKeyQYSXPUFNPKQTJL-RXCYZOFLSA-N
XLogP0.63
TPSA211.16 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 50.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Analyze 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid (CID 156593638) is 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid is Cc1c2[nH]c(c1C(O)CO)/C=C1\NC(/C=c3\[nH]/c(c(C)c3CCC(=O)O)=C\C3N/C(=C\2)C(C(O)CO)C3C)C(CCC(=O)O)C1C.
What is the InChIKey of 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?
The InChIKey is QYSXPUFNPKQTJL-RXCYZOFLSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,16-17,20,23,26,29-30,33,35-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46)/b21-9-,22-10-,25-12-,28-11-.
What are the key properties of 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid?
3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid has a molecular weight of 638.76 g/mol, XLogP of 0.63, 10 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 156593638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).