CID 174338686

C34H49BN4O14S — CID 174338686

IUPAC—
SMILES[B]C(=O)OCc1ccc(OC2CC(OC=O)[C@H](OC(C)=O)C(C(=O)O)O2)c(NC(=O)CCNC(=O)C(CCCCNC(=O)C(C)(C)COC(C)C)NS)c1
InChIInChI=1S/C34H49BN4O14S/c1-19(2)49-17-34(4,5)32(46)37-12-7-6-8-22(39-54)30(43)36-13-11-26(42)38-23-14-21(16-48-33(35)47)9-10-24(23)52-27-15-25(50-18-40)28(51-20(3)41)29(53-27)31(44)45/h9-10,14,18-19,22,25,27-29,39,54H,6-8,11-13,15-17H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,44,45)/t22?,25?,27?,28-,29?/m0/s1
InChIKeyUMOCVPUXZLKYGH-WYVQKQSCSA-N
MW780.66 g/mol
LogP1.53
Rot. Bonds23

About CID 174338686

CID 174338686 (PubChem CID 174338686) has the molecular formula C34H49BN4O14S and a molecular weight of 780.66 g/mol.

Molecular Properties

Compound NameCID 174338686
PubChem CID174338686
Molecular FormulaC34H49BN4O14S
Molecular Weight780.66 g/mol
Exact Mass780.31
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(OC2CC(OC=O)[C@H](OC(C)=O)C(C(=O)O)O2)c(NC(=O)CCNC(=O)C(CCCCNC(=O)C(C)(C)COC(C)C)NS)c1
InChIInChI=1S/C34H49BN4O14S/c1-19(2)49-17-34(4,5)32(46)37-12-7-6-8-22(39-54)30(43)36-13-11-26(42)38-23-14-21(16-48-33(35)47)9-10-24(23)52-27-15-25(50-18-40)28(51-20(3)41)29(53-27)31(44)45/h9-10,14,18-19,22,25,27-29,39,54H,6-8,11-13,15-17H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,44,45)/t22?,25?,27?,28-,29?/m0/s1
InChIKeyUMOCVPUXZLKYGH-WYVQKQSCSA-N
XLogP1.53
TPSA243.22 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.66
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174338686?
The IUPAC name of CID 174338686 (CID 174338686) is not available.
What is the SMILES notation for CID 174338686?
The canonical SMILES for CID 174338686 is [B]C(=O)OCc1ccc(OC2CC(OC=O)[C@H](OC(C)=O)C(C(=O)O)O2)c(NC(=O)CCNC(=O)C(CCCCNC(=O)C(C)(C)COC(C)C)NS)c1.
What is the InChIKey of CID 174338686?
The InChIKey is UMOCVPUXZLKYGH-WYVQKQSCSA-N. The full InChI is InChI=1S/C34H49BN4O14S/c1-19(2)49-17-34(4,5)32(46)37-12-7-6-8-22(39-54)30(43)36-13-11-26(42)38-23-14-21(16-48-33(35)47)9-10-24(23)52-27-15-25(50-18-40)28(51-20(3)41)29(53-27)31(44)45/h9-10,14,18-19,22,25,27-29,39,54H,6-8,11-13,15-17H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,44,45)/t22?,25?,27?,28-,29?/m0/s1.
What are the key properties of CID 174338686?
CID 174338686 has a molecular weight of 780.66 g/mol, XLogP of 1.53, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174338686 is sourced from PubChem (CID 174338686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).