3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate

C45H53N4O14-7 — CID 45266691

IUPAC3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate
SMILESCC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=N/C(=C(/C)C3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]
InChIInChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
InChIKeyIGCZFSMEIXUSJY-FKUSVXTQSA-G
MW873.93 g/mol
LogP-3.27
Rot. Bonds18

About 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate

3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate (PubChem CID 45266691) has the molecular formula C45H53N4O14-7 and a molecular weight of 873.93 g/mol. Its IUPAC name is 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate
PubChem CID45266691
Molecular FormulaC45H53N4O14-7
Molecular Weight873.93 g/mol
Exact Mass873.36
IUPAC Name3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate
SMILESCC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=N/C(=C(/C)C3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]
InChIInChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
InChIKeyIGCZFSMEIXUSJY-FKUSVXTQSA-G
XLogP-3.27
TPSA330.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.93
LogP ≤ 5-3.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate?
The IUPAC name of 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate (CID 45266691) is 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate.
What is the SMILES notation for 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate?
The canonical SMILES for 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate is CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=N/C(=C(/C)C3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-].
What is the InChIKey of 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate?
The InChIKey is IGCZFSMEIXUSJY-FKUSVXTQSA-G. The full InChI is InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate?
3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate has a molecular weight of 873.93 g/mol, XLogP of -3.27, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoate is sourced from PubChem (CID 45266691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).