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

C42H50N4O16 — CID 46398815

IUPAC3-[(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
SMILESC[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\NC(/C=c4\[nH]/c(c(CCC(=O)O)c4CC(=O)O)=C\C4=C(CCC(=O)O)[C@H](CC(=O)O)/C(=C/C1N2)N4)[C@@H](CCC(=O)O)[C@]3(C)CC(=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/h13-16,22-23,29,31,43-46H,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)/b25-13-,27-14-,28-15-,32-16-/t22-,23+,29?,31?,41-,42-/m0/s1
InChIKeyJVMCOQNATUAYAV-LDVOVEMQSA-N
MW866.87 g/mol
LogP1.32
Rot. Bonds20

About 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

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 (PubChem CID 46398815) has the molecular formula C42H50N4O16 and a molecular weight of 866.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID46398815
Molecular FormulaC42H50N4O16
Molecular Weight866.87 g/mol
Exact Mass866.32
IUPAC Name3-[(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
SMILESC[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\NC(/C=c4\[nH]/c(c(CCC(=O)O)c4CC(=O)O)=C\C4=C(CCC(=O)O)[C@H](CC(=O)O)/C(=C/C1N2)N4)[C@@H](CCC(=O)O)[C@]3(C)CC(=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/h13-16,22-23,29,31,43-46H,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)/b25-13-,27-14-,28-15-,32-16-/t22-,23+,29?,31?,41-,42-/m0/s1
InChIKeyJVMCOQNATUAYAV-LDVOVEMQSA-N
XLogP1.32
TPSA350.28 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.87
LogP ≤ 51.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=C3\NC(/C=c4\[nH]/c(c(CCC(=O)O)c4CC(=O)O)=C\C4=C(CCC(=O)O)[C@H](CC(=O)O)/C(=C/C1N2)N4)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is JVMCOQNATUAYAV-LDVOVEMQSA-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/h13-16,22-23,29,31,43-46H,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)/b25-13-,27-14-,28-15-,32-16-/t22-,23+,29?,31?,41-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 866.87 g/mol, XLogP of 1.32, 20 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46398815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).