3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid

C42H52N4O16 — CID 137349998

IUPAC3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)/C2=C/C3N/C(=C\C4=N[C@@H](C[C@H]5N=C(/C=C(\N2)[C@H]1CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H52N4O16/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/h14-16,19,21,23-26,30,45-46H,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-/t19-,21-,23+,24+,25+,26-,30?,41-,42-/m0/s1
InChIKeyPTDGOSZHGZMQAZ-UGDYZOJISA-N
MW868.89 g/mol
LogP3.40
Rot. Bonds20

About 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid

3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid (PubChem CID 137349998) has the molecular formula C42H52N4O16 and a molecular weight of 868.89 g/mol. Its IUPAC name is 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid
PubChem CID137349998
Molecular FormulaC42H52N4O16
Molecular Weight868.89 g/mol
Exact Mass868.34
IUPAC Name3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)/C2=C/C3N/C(=C\C4=N[C@@H](C[C@H]5N=C(/C=C(\N2)[C@H]1CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H52N4O16/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/h14-16,19,21,23-26,30,45-46H,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-/t19-,21-,23+,24+,25+,26-,30?,41-,42-/m0/s1
InChIKeyPTDGOSZHGZMQAZ-UGDYZOJISA-N
XLogP3.40
TPSA347.18 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.89
LogP ≤ 53.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid (CID 137349998) is 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid is C[C@@]1(CC(=O)O)/C2=C/C3N/C(=C\C4=N[C@@H](C[C@H]5N=C(/C=C(\N2)[C@H]1CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=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-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid?
The InChIKey is PTDGOSZHGZMQAZ-UGDYZOJISA-N. The full InChI is InChI=1S/C42H52N4O16/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/h14-16,19,21,23-26,30,45-46H,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-/t19-,21-,23+,24+,25+,26-,30?,41-,42-/m0/s1.
What are the key properties of 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid?
3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid has a molecular weight of 868.89 g/mol, XLogP of 3.40, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 137349998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).