3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate

C44H52N4O14-6 — CID 70698350

IUPAC3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate
SMILESCC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]1)/C=C1\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]
InChIInChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyNNXVOJHDIACVHI-DLNMIVMTSA-H
MW860.91 g/mol
LogP-5.79
Rot. Bonds18

About 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate

3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate (PubChem CID 70698350) has the molecular formula C44H52N4O14-6 and a molecular weight of 860.91 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate
PubChem CID70698350
Molecular FormulaC44H52N4O14-6
Molecular Weight860.91 g/mol
Exact Mass860.35
IUPAC Name3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate
SMILESCC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]1)/C=C1\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]
InChIInChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyNNXVOJHDIACVHI-DLNMIVMTSA-H
XLogP-5.79
TPSA331.63 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.91
LogP ≤ 5-5.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate?
The IUPAC name of 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate (CID 70698350) is 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate.
What is the SMILES notation for 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate?
The canonical SMILES for 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate is CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]1)/C=C1\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-].
What is the InChIKey of 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate?
The InChIKey is NNXVOJHDIACVHI-DLNMIVMTSA-H. The full InChI is InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate?
3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate has a molecular weight of 860.91 g/mol, XLogP of -5.79, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate is sourced from PubChem (CID 70698350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).