3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

C42H50N4O16 — CID 56604900

IUPAC3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)[C@@H]2/C=c3\[nH]/c(c(CCC(=O)O)c3CC(=O)O)=C\c3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\[C@@H](N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H50N4O16/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/h13-16,23-24,30-31,43-46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,28-15-,29-14-,32-16-/t23-,24-,30-,31+,41+,42+/m1/s1
InChIKeyVHWWOBPGNOJFPQ-LUTKOXEPSA-N
MW866.87 g/mol
LogP1.35
Rot. Bonds20

About 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (PubChem CID 56604900) has the molecular formula C42H50N4O16 and a molecular weight of 866.87 g/mol. Its IUPAC name is 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
PubChem CID56604900
Molecular FormulaC42H50N4O16
Molecular Weight866.87 g/mol
Exact Mass866.32
IUPAC Name3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)[C@@H]2/C=c3\[nH]/c(c(CCC(=O)O)c3CC(=O)O)=C\c3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\[C@@H](N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H50N4O16/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/h13-16,23-24,30-31,43-46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,28-15-,29-14-,32-16-/t23-,24-,30-,31+,41+,42+/m1/s1
InChIKeyVHWWOBPGNOJFPQ-LUTKOXEPSA-N
XLogP1.35
TPSA354.04 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.87
LogP ≤ 51.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Analyze 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(2S,3S,4Z,8S,10E,12S,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-1,2,9,12,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 46398815
3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
CID 14333067
3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
CID 25203367
3-[(1Z,3'R,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-3,3',8,13,17-pentamethyl-7-[(1R)-1-sulfanylethyl]spiro[21,22,23,24-tetrahydro-13H-porphyrin-12,2'-thiirane]-2-yl]propanoic acid
CID 164513419
3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 46398817
3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 137349830
3-[(1Z,3'R,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-oxirane]-2-yl]propanoic acid
CID 138105819
3-[(1Z,3'S,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-thiirane]-2-yl]propanoic acid
CID 164890242
3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 139592329
iron(4+);3-[(2R,3S,5Z,7R,8S,9Z,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-1,2,4,7-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 74331724
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid
CID 86280437

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (CID 56604900) is 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is C[C@@]1(CC(=O)O)[C@@H]2/C=c3\[nH]/c(c(CCC(=O)O)c3CC(=O)O)=C\c3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\[C@@H](N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The InChIKey is VHWWOBPGNOJFPQ-LUTKOXEPSA-N. The full InChI is InChI=1S/C42H50N4O16/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/h13-16,23-24,30-31,43-46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,28-15-,29-14-,32-16-/t23-,24-,30-,31+,41+,42+/m1/s1.
What are the key properties of 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid has a molecular weight of 866.87 g/mol, XLogP of 1.35, 20 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 56604900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).