CID 167538938

C50H55BN4NaO6 — CID 167538938

IUPAC—
SMILESCC(=O)c1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C)cn3)C2)c(CO)c1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C(C)O)cc3CO)C2)nc1.[B].[H-].[Na+]
InChIInChI=1S/C25H28N2O3.C25H26N2O3.B.Na.H/c2*1-17-7-10-25(26-14-17)30-21-11-12-27(15-21)24-9-8-19(13-20(24)16-28)23-6-4-3-5-22(23)18(2)29;;;/h3-10,13-14,18,21,28-29H,11-12,15-16H2,1-2H3;3-10,13-14,21,28H,11-12,15-16H2,1-2H3;;;/q;;;+1;-1/t18?,21-;21-;;;/m00.../s1
InChIKeyDPDLHZMWVPAIJI-QZSHCZAPSA-N
MW841.81 g/mol
LogP5.41
Rot. Bonds12

About CID 167538938

CID 167538938 (PubChem CID 167538938) has the molecular formula C50H55BN4NaO6 and a molecular weight of 841.81 g/mol.

Molecular Properties

Compound NameCID 167538938
PubChem CID167538938
Molecular FormulaC50H55BN4NaO6
Molecular Weight841.81 g/mol
Exact Mass841.41
IUPAC Name—
SMILESCC(=O)c1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C)cn3)C2)c(CO)c1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C(C)O)cc3CO)C2)nc1.[B].[H-].[Na+]
InChIInChI=1S/C25H28N2O3.C25H26N2O3.B.Na.H/c2*1-17-7-10-25(26-14-17)30-21-11-12-27(15-21)24-9-8-19(13-20(24)16-28)23-6-4-3-5-22(23)18(2)29;;;/h3-10,13-14,18,21,28-29H,11-12,15-16H2,1-2H3;3-10,13-14,21,28H,11-12,15-16H2,1-2H3;;;/q;;;+1;-1/t18?,21-;21-;;;/m00.../s1
InChIKeyDPDLHZMWVPAIJI-QZSHCZAPSA-N
XLogP5.41
TPSA128.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.81
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167538938?
The IUPAC name of CID 167538938 (CID 167538938) is not available.
What is the SMILES notation for CID 167538938?
The canonical SMILES for CID 167538938 is CC(=O)c1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C)cn3)C2)c(CO)c1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C(C)O)cc3CO)C2)nc1.[B].[H-].[Na+].
What is the InChIKey of CID 167538938?
The InChIKey is DPDLHZMWVPAIJI-QZSHCZAPSA-N. The full InChI is InChI=1S/C25H28N2O3.C25H26N2O3.B.Na.H/c2*1-17-7-10-25(26-14-17)30-21-11-12-27(15-21)24-9-8-19(13-20(24)16-28)23-6-4-3-5-22(23)18(2)29;;;/h3-10,13-14,18,21,28-29H,11-12,15-16H2,1-2H3;3-10,13-14,21,28H,11-12,15-16H2,1-2H3;;;/q;;;+1;-1/t18?,21-;21-;;;/m00.../s1.
What are the key properties of CID 167538938?
CID 167538938 has a molecular weight of 841.81 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167538938 is sourced from PubChem (CID 167538938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).