3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid

C62H89N12O15P — CID 3082251

About 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid

3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid (PubChem CID 3082251) has the molecular formula C62H89N12O15P and a molecular weight of 1273.44 g/mol. Its IUPAC name is 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid
• PubChem CID: 3082251
• Molecular Formula: C62H89N12O15P
• Molecular Weight: 1273.44 g/mol
• Exact Mass: 1272.63
• IUPAC Name: 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid
• SMILES: CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(=O)O
• InChI: InChI=1S/C62H89N12O15P/c1-29-20-39-40(21-30(29)2)74(28-69-39)57-52(84)53(41(27-75)87-57)89-90(85,86)88-31(3)26-68-48(81)18-19-59(8)37(22-45(65)78)56-62(11)61(10,25-47(67)80)36(13-16-44(64)77)51(73-62)33(5)55-60(9,24-46(66)79)34(12-15-43(63)76)38(70-55)23-42-58(6,7)35(14-17-49(82)83)50(71-42)32(4)54(59)72-56/h20-21,23,28,31,34-37,41,52-53,56-57,70,75,84H,12-19,22,24-27H2,1-11H3,(H2,63,76)(H2,64,77)(H2,65,78)(H2,66,79)(H2,67,80)(H,68,81)(H,82,83)(H,85,86)/b38-23?,50-32?,55-33-
• InChIKey: KUFMQXNXFZABSK-PCSMNQRKSA-N
• XLogP: 3.76
• TPSA: 454.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid?

The IUPAC name of 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid (CID 3082251) is 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid.

What is the SMILES notation for 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid?

The canonical SMILES for 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid is CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(=O)O.

What is the InChIKey of 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid?

The InChIKey is KUFMQXNXFZABSK-PCSMNQRKSA-N. The full InChI is InChI=1S/C62H89N12O15P/c1-29-20-39-40(21-30(29)2)74(28-69-39)57-52(84)53(41(27-75)87-57)89-90(85,86)88-31(3)26-68-48(81)18-19-59(8)37(22-45(65)78)56-62(11)61(10,25-47(67)80)36(13-16-44(64)77)51(73-62)33(5)55-60(9,24-46(66)79)34(12-15-43(63)76)38(70-55)23-42-58(6,7)35(14-17-49(82)83)50(71-42)32(4)54(59)72-56/h20-21,23,28,31,34-37,41,52-53,56-57,70,75,84H,12-19,22,24-27H2,1-11H3,(H2,63,76)(H2,64,77)(H2,65,78)(H2,66,79)(H2,67,80)(H,68,81)(H,82,83)(H,85,86)/b38-23?,50-32?,55-33-.

What are the key properties of 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid?

3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid has a molecular weight of 1273.44 g/mol, XLogP of 3.76, 26 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-12,17-bis(3-amino-3-oxopropyl)-3-[3-[2-[[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropylamino]-3-oxopropyl]-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-7-yl]propanoic acid is sourced from PubChem (CID 3082251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).