CID 158415730

C34H58B2IN2O12P — CID 158415730

IUPAC—
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](CCO)[C@@]2(C)O.COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@H]1CC(=O)O[C@]12C.CPC.[B]C.[B]CI
InChIInChI=1S/C15H21NO6.C15H25NO6.C2H7P.CH2BI.CH3B/c1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5;1-13(2,3)11-16-10(18)9(6-7-17)14(4,20)15(16,8-22-11)12(19)21-5;1-3-2;2-1-3;1-2/h8,11H,6-7H2,1-5H3;9,11,17,20H,6-8H2,1-5H3;3H,1-2H3;1H2;1H3/t8-,11+,14-,15-;9-,11+,14-,15-;;;/m11.../s1
InChIKeyBCQOWNNAXLUOGJ-ZPDDHJGBSA-N
MW866.34 g/mol
LogP2.03
Rot. Bonds4

About CID 158415730

CID 158415730 (PubChem CID 158415730) has the molecular formula C34H58B2IN2O12P and a molecular weight of 866.34 g/mol.

Molecular Properties

Compound NameCID 158415730
PubChem CID158415730
Molecular FormulaC34H58B2IN2O12P
Molecular Weight866.34 g/mol
Exact Mass866.30
IUPAC Name—
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](CCO)[C@@]2(C)O.COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@H]1CC(=O)O[C@]12C.CPC.[B]C.[B]CI
InChIInChI=1S/C15H21NO6.C15H25NO6.C2H7P.CH2BI.CH3B/c1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5;1-13(2,3)11-16-10(18)9(6-7-17)14(4,20)15(16,8-22-11)12(19)21-5;1-3-2;2-1-3;1-2/h8,11H,6-7H2,1-5H3;9,11,17,20H,6-8H2,1-5H3;3H,1-2H3;1H2;1H3/t8-,11+,14-,15-;9-,11+,14-,15-;;;/m11.../s1
InChIKeyBCQOWNNAXLUOGJ-ZPDDHJGBSA-N
XLogP2.03
TPSA178.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158415730?
The IUPAC name of CID 158415730 (CID 158415730) is not available.
What is the SMILES notation for CID 158415730?
The canonical SMILES for CID 158415730 is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](CCO)[C@@]2(C)O.COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@H]1CC(=O)O[C@]12C.CPC.[B]C.[B]CI.
What is the InChIKey of CID 158415730?
The InChIKey is BCQOWNNAXLUOGJ-ZPDDHJGBSA-N. The full InChI is InChI=1S/C15H21NO6.C15H25NO6.C2H7P.CH2BI.CH3B/c1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5;1-13(2,3)11-16-10(18)9(6-7-17)14(4,20)15(16,8-22-11)12(19)21-5;1-3-2;2-1-3;1-2/h8,11H,6-7H2,1-5H3;9,11,17,20H,6-8H2,1-5H3;3H,1-2H3;1H2;1H3/t8-,11+,14-,15-;9-,11+,14-,15-;;;/m11.../s1.
What are the key properties of CID 158415730?
CID 158415730 has a molecular weight of 866.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158415730 is sourced from PubChem (CID 158415730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).