CID 161321477

C58H98N5O20PU6-6 — CID 161321477

IUPAC—
SMILESCC(ON(C)C[C@H]1[C@@H]2[CH-]O[C@@]1(CO)CO2)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2C.[2H]C[C@@]12CO[C@@H]([CH-]O1)[C@@H]2CN(C)OC(C)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2C.[2H]C[C@@]12CO[C@@H]([CH-]O1)[C@@H]2CN(C)OC(C)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.[3H]OC.[U].[U].[U].[U].[U].[U]
InChIInChI=1S/C24H40N3O7P.C16H25NO6.C16H25NO5.2CH4O.6U/c1-16(2)27(17(3)4)35(32-10-9-25-7)34-22-21-13-31-24(22,15-29-21)18(5)33-26(8)11-19-20-12-30-23(19,6)14-28-20;1-10-13-5-22-16(10,9-20-13)11(2)23-17(3)4-12-14-6-21-15(12,7-18)8-19-14;1-10-13-6-21-16(10,9-19-13)11(2)22-17(4)5-12-14-7-20-15(12,3)8-18-14;2*1-2;;;;;;/h12-13,16-22H,9-11,14-15H2,1-6,8H3;5-6,10-14,18H,4,7-9H2,1-3H3;6-7,10-14H,5,8-9H2,1-4H3;2*2H,1H3;;;;;;/q3*-2;;;;;;;;/t18?,19-,20-,21-,22-,23-,24+,35?;2*10-,11?,12-,13-,14-,15-,16-;;;;;;;;/m000......../s1/i6D;;3D;2*2T;;;;;;
InChIKeyXXVNTLFESIVLID-HGWUGONISA-N
MW2650.61 g/mol
LogP3.73
Rot. Bonds26

About CID 161321477

CID 161321477 (PubChem CID 161321477) has the molecular formula C58H98N5O20PU6-6 and a molecular weight of 2650.61 g/mol.

Molecular Properties

Compound NameCID 161321477
PubChem CID161321477
Molecular FormulaC58H98N5O20PU6-6
Molecular Weight2650.61 g/mol
Exact Mass2649.99
IUPAC Name—
SMILESCC(ON(C)C[C@H]1[C@@H]2[CH-]O[C@@]1(CO)CO2)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2C.[2H]C[C@@]12CO[C@@H]([CH-]O1)[C@@H]2CN(C)OC(C)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2C.[2H]C[C@@]12CO[C@@H]([CH-]O1)[C@@H]2CN(C)OC(C)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.[3H]OC.[U].[U].[U].[U].[U].[U]
InChIInChI=1S/C24H40N3O7P.C16H25NO6.C16H25NO5.2CH4O.6U/c1-16(2)27(17(3)4)35(32-10-9-25-7)34-22-21-13-31-24(22,15-29-21)18(5)33-26(8)11-19-20-12-30-23(19,6)14-28-20;1-10-13-5-22-16(10,9-20-13)11(2)23-17(3)4-12-14-6-21-15(12,7-18)8-19-14;1-10-13-6-21-16(10,9-19-13)11(2)22-17(4)5-12-14-7-20-15(12,3)8-18-14;2*1-2;;;;;;/h12-13,16-22H,9-11,14-15H2,1-6,8H3;5-6,10-14,18H,4,7-9H2,1-3H3;6-7,10-14H,5,8-9H2,1-4H3;2*2H,1H3;;;;;;/q3*-2;;;;;;;;/t18?,19-,20-,21-,22-,23-,24+,35?;2*10-,11?,12-,13-,14-,15-,16-;;;;;;;;/m000......../s1/i6D;;3D;2*2T;;;;;;
InChIKeyXXVNTLFESIVLID-HGWUGONISA-N
XLogP3.73
TPSA234.92 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002650.61
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161321477?
The IUPAC name of CID 161321477 (CID 161321477) is not available.
What is the SMILES notation for CID 161321477?
The canonical SMILES for CID 161321477 is CC(ON(C)C[C@H]1[C@@H]2[CH-]O[C@@]1(CO)CO2)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2C.[2H]C[C@@]12CO[C@@H]([CH-]O1)[C@@H]2CN(C)OC(C)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2C.[2H]C[C@@]12CO[C@@H]([CH-]O1)[C@@H]2CN(C)OC(C)[C@@]12CO[C@@H]([CH-]O1)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.[3H]OC.[U].[U].[U].[U].[U].[U].
What is the InChIKey of CID 161321477?
The InChIKey is XXVNTLFESIVLID-HGWUGONISA-N. The full InChI is InChI=1S/C24H40N3O7P.C16H25NO6.C16H25NO5.2CH4O.6U/c1-16(2)27(17(3)4)35(32-10-9-25-7)34-22-21-13-31-24(22,15-29-21)18(5)33-26(8)11-19-20-12-30-23(19,6)14-28-20;1-10-13-5-22-16(10,9-20-13)11(2)23-17(3)4-12-14-6-21-15(12,7-18)8-19-14;1-10-13-6-21-16(10,9-19-13)11(2)22-17(4)5-12-14-7-20-15(12,3)8-18-14;2*1-2;;;;;;/h12-13,16-22H,9-11,14-15H2,1-6,8H3;5-6,10-14,18H,4,7-9H2,1-3H3;6-7,10-14H,5,8-9H2,1-4H3;2*2H,1H3;;;;;;/q3*-2;;;;;;;;/t18?,19-,20-,21-,22-,23-,24+,35?;2*10-,11?,12-,13-,14-,15-,16-;;;;;;;;/m000......../s1/i6D;;3D;2*2T;;;;;;.
What are the key properties of CID 161321477?
CID 161321477 has a molecular weight of 2650.61 g/mol, XLogP of 3.73, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161321477 is sourced from PubChem (CID 161321477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).