3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate

C45H60N6O12-2 — CID 86289391

IUPAC3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate
SMILESC/C1=C2/[NH+]=C(/C=C3\N/C(=C(/C)C4=[NH+][C@@](C)([C@@H]5[NH+]=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-]
InChIInChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-2/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKeyZGGWTIPDUOTHRA-NREUJTCUSA-L
MW877.00 g/mol
LogP-7.71
Rot. Bonds18

About 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate

3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate (PubChem CID 86289391) has the molecular formula C45H60N6O12-2 and a molecular weight of 877.00 g/mol. Its IUPAC name is 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate
PubChem CID86289391
Molecular FormulaC45H60N6O12-2
Molecular Weight877.00 g/mol
Exact Mass876.43
IUPAC Name3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate
SMILESC/C1=C2/[NH+]=C(/C=C3\N/C(=C(/C)C4=[NH+][C@@](C)([C@@H]5[NH+]=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-]
InChIInChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-2/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKeyZGGWTIPDUOTHRA-NREUJTCUSA-L
XLogP-7.71
TPSA340.77 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.00
LogP ≤ 5-7.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-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,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate?
The IUPAC name of 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate (CID 86289391) is 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate.
What is the SMILES notation for 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate?
The canonical SMILES for 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate is C/C1=C2/[NH+]=C(/C=C3\N/C(=C(/C)C4=[NH+][C@@](C)([C@@H]5[NH+]=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-].
What is the InChIKey of 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate?
The InChIKey is ZGGWTIPDUOTHRA-NREUJTCUSA-L. The full InChI is InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-2/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1.
What are the key properties of 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate?
3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate has a molecular weight of 877.00 g/mol, XLogP of -7.71, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate is sourced from PubChem (CID 86289391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).