3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid

C42H54N4O16 — CID 25080256

IUPAC3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)/C2=C/C3N/C(=C\[C@@H]4N[C@@H](C[C@H]5N[C@H](/C=C(\N2)[C@H]1CCC(=O)O)C(CC(=O)O)=C5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H54N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-28,30,43-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,25-,26+,27-,28+,30?,41+,42+/m1/s1
InChIKeyLVELEMDTMUGLAY-RZANRGOHSA-N
MW870.91 g/mol
LogP2.49
Rot. Bonds20

About 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid

3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid (PubChem CID 25080256) has the molecular formula C42H54N4O16 and a molecular weight of 870.91 g/mol. Its IUPAC name is 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid
PubChem CID25080256
Molecular FormulaC42H54N4O16
Molecular Weight870.91 g/mol
Exact Mass870.35
IUPAC Name3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)/C2=C/C3N/C(=C\[C@@H]4N[C@@H](C[C@H]5N[C@H](/C=C(\N2)[C@H]1CCC(=O)O)C(CC(=O)O)=C5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H54N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-28,30,43-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,25-,26+,27-,28+,30?,41+,42+/m1/s1
InChIKeyLVELEMDTMUGLAY-RZANRGOHSA-N
XLogP2.49
TPSA346.52 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 52.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid (CID 25080256) is 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid is C[C@@]1(CC(=O)O)/C2=C/C3N/C(=C\[C@@H]4N[C@@H](C[C@H]5N[C@H](/C=C(\N2)[C@H]1CCC(=O)O)C(CC(=O)O)=C5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.
What is the InChIKey of 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid?
The InChIKey is LVELEMDTMUGLAY-RZANRGOHSA-N. The full InChI is InChI=1S/C42H54N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-28,30,43-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,25-,26+,27-,28+,30?,41+,42+/m1/s1.
What are the key properties of 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid?
3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid has a molecular weight of 870.91 g/mol, XLogP of 2.49, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4Z,6S,9S,11R,14R,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,6,9,10,11,14,17,21,22,23,24-dodecahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 25080256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).