3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate

C42H38N4O16-8 — CID 25245154

IUPAC3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(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/C42H46N4O16/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/h13-16,23-24,43-44H,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)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
InChIKeyAVBHZKNQGDKVEA-XUFLHSAYSA-F
MW854.78 g/mol
LogP-6.31
Rot. Bonds20

About 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate

3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 25245154) has the molecular formula C42H38N4O16-8 and a molecular weight of 854.78 g/mol. Its IUPAC name is 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate
PubChem CID25245154
Molecular FormulaC42H38N4O16-8
Molecular Weight854.78 g/mol
Exact Mass854.23
IUPAC Name3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(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/C42H46N4O16/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/h13-16,23-24,43-44H,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)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
InChIKeyAVBHZKNQGDKVEA-XUFLHSAYSA-F
XLogP-6.31
TPSA378.40 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.78
LogP ≤ 5-6.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 25245154) is 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate is C[C@@]1(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(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,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is AVBHZKNQGDKVEA-XUFLHSAYSA-F. The full InChI is InChI=1S/C42H46N4O16/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/h13-16,23-24,43-44H,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)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1.
What are the key properties of 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate?
3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 854.78 g/mol, XLogP of -6.31, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 25245154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).