4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

C66H94N13O17P — CID 171042532

About 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 171042532) has the molecular formula C66H94N13O17P and a molecular weight of 1372.53 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 171042532
• Molecular Formula: C66H94N13O17P
• Molecular Weight: 1372.53 g/mol
• Exact Mass: 1371.66
• IUPAC Name: 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
• SMILES: CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1COC(=O)CCC(=O)O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O
• InChI: InChI=1S/C66H94N13O17P/c1-31-22-41-42(23-32(31)2)79(30-74-41)61-56(90)57(43(94-61)29-93-53(89)19-18-52(87)88)96-97(91,92)95-33(3)28-73-51(86)20-21-63(8)39(24-48(70)83)60-66(11)65(10,27-50(72)85)38(14-17-47(69)82)55(78-66)35(5)59-64(9,26-49(71)84)36(12-15-45(67)80)40(75-59)25-44-62(6,7)37(13-16-46(68)81)54(76-44)34(4)58(63)77-60/h22-23,25,30,33,36-39,43,56-57,60-61,75,90H,12-21,24,26-29H2,1-11H3,(H2,67,80)(H2,68,81)(H2,69,82)(H2,70,83)(H2,71,84)(H2,72,85)(H,73,86)(H,87,88)(H,91,92)/b40-25?,54-34?,59-35-/t33?,36?,37?,38?,39?,43-,56-,57-,60?,61+,63?,64?,65?,66?/m1/s1
• InChIKey: DIQBSPOOKJGFEI-DYMSVOCOSA-N
• XLogP: 3.58
• TPSA: 503.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.53
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 171042532) is 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1COC(=O)CCC(=O)O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O.

What is the InChIKey of 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is DIQBSPOOKJGFEI-DYMSVOCOSA-N. The full InChI is InChI=1S/C66H94N13O17P/c1-31-22-41-42(23-32(31)2)79(30-74-41)61-56(90)57(43(94-61)29-93-53(89)19-18-52(87)88)96-97(91,92)95-33(3)28-73-51(86)20-21-63(8)39(24-48(70)83)60-66(11)65(10,27-50(72)85)38(14-17-47(69)82)55(78-66)35(5)59-64(9,26-49(71)84)36(12-15-45(67)80)40(75-59)25-44-62(6,7)37(13-16-46(68)81)54(76-44)34(4)58(63)77-60/h22-23,25,30,33,36-39,43,56-57,60-61,75,90H,12-21,24,26-29H2,1-11H3,(H2,67,80)(H2,68,81)(H2,69,82)(H2,70,83)(H2,71,84)(H2,72,85)(H,73,86)(H,87,88)(H,91,92)/b40-25?,54-34?,59-35-/t33?,36?,37?,38?,39?,43-,56-,57-,60?,61+,63?,64?,65?,66?/m1/s1.

What are the key properties of 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?

4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 1372.53 g/mol, XLogP of 3.58, 30 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 171042532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).