[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate

C53H82N11O15P — CID 3037339

About [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate

[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate (PubChem CID 3037339) has the molecular formula C53H82N11O15P and a molecular weight of 1144.27 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate
• PubChem CID: 3037339
• Molecular Formula: C53H82N11O15P
• Molecular Weight: 1144.27 g/mol
• Exact Mass: 1143.57
• IUPAC Name: [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate
• 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(O)C1O)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/C53H82N11O15P/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47/h19,24,27-30,32,43-44,47-48,61,65,73-74H,10-18,20-23H2,1-9H3,(H2,54,66)(H2,55,67)(H2,56,68)(H2,57,69)(H2,58,70)(H2,59,71)(H,60,72)(H,75,76)/b31-19?,41-25?,46-26-
• InChIKey: PQRJHCJJTSSPSP-GHTZNLMSSA-N
• XLogP: 0.32
• TPSA: 462.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.27
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate?

The IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate (CID 3037339) is [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate.

What is the SMILES notation for [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate?

The canonical SMILES for [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate 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(O)C1O)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 [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate?

The InChIKey is PQRJHCJJTSSPSP-GHTZNLMSSA-N. The full InChI is InChI=1S/C53H82N11O15P/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47/h19,24,27-30,32,43-44,47-48,61,65,73-74H,10-18,20-23H2,1-9H3,(H2,54,66)(H2,55,67)(H2,56,68)(H2,57,69)(H2,58,70)(H2,59,71)(H,60,72)(H,75,76)/b31-19?,41-25?,46-26-.

What are the key properties of [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate?

[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate has a molecular weight of 1144.27 g/mol, XLogP of 0.32, 25 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] 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-yl hydrogen phosphate is sourced from PubChem (CID 3037339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).