CID 174092185

C30H46BN2O14PS — CID 174092185

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCNC(=S)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C30H46BN2O14PS/c1-18(35)33-24-26(37)25(36)21(15-34)46-29(24)42-14-7-6-12-23(49)32-13-8-11-20-27(47-48(39,40)41-2)22(45-28(20)31)17-44-30(38)43-16-19-9-4-3-5-10-19/h3-5,9-10,20-22,24-29,34,36-37H,6-8,11-17H2,1-2H3,(H,32,49)(H,33,35)(H,39,40)/t20-,21+,22+,24+,25-,26+,27?,28+,29+/m0/s1
InChIKeyXNIBYVXAGFNKCM-ISUFEITASA-N
MW732.55 g/mol
LogP0.81
Rot. Bonds19

About CID 174092185

CID 174092185 (PubChem CID 174092185) has the molecular formula C30H46BN2O14PS and a molecular weight of 732.55 g/mol.

Molecular Properties

Compound NameCID 174092185
PubChem CID174092185
Molecular FormulaC30H46BN2O14PS
Molecular Weight732.55 g/mol
Exact Mass732.25
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCNC(=S)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C30H46BN2O14PS/c1-18(35)33-24-26(37)25(36)21(15-34)46-29(24)42-14-7-6-12-23(49)32-13-8-11-20-27(47-48(39,40)41-2)22(45-28(20)31)17-44-30(38)43-16-19-9-4-3-5-10-19/h3-5,9-10,20-22,24-29,34,36-37H,6-8,11-17H2,1-2H3,(H,32,49)(H,33,35)(H,39,40)/t20-,21+,22+,24+,25-,26+,27?,28+,29+/m0/s1
InChIKeyXNIBYVXAGFNKCM-ISUFEITASA-N
XLogP0.81
TPSA220.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.55
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze CID 174092185 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174092181
CID 174092181
CID 174092184
CID 174092184
CID 174092195
CID 174092195
CID 174092117
CID 174092117
[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid
CID 174092231
CID 174092106
CID 174092106
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
CID 174088396
benzyl N-[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate
CID 155487845
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868

Frequently Asked Questions

What is the IUPAC name of CID 174092185?
The IUPAC name of CID 174092185 (CID 174092185) is not available.
What is the SMILES notation for CID 174092185?
The canonical SMILES for CID 174092185 is [B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCNC(=S)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092185?
The InChIKey is XNIBYVXAGFNKCM-ISUFEITASA-N. The full InChI is InChI=1S/C30H46BN2O14PS/c1-18(35)33-24-26(37)25(36)21(15-34)46-29(24)42-14-7-6-12-23(49)32-13-8-11-20-27(47-48(39,40)41-2)22(45-28(20)31)17-44-30(38)43-16-19-9-4-3-5-10-19/h3-5,9-10,20-22,24-29,34,36-37H,6-8,11-17H2,1-2H3,(H,32,49)(H,33,35)(H,39,40)/t20-,21+,22+,24+,25-,26+,27?,28+,29+/m0/s1.
What are the key properties of CID 174092185?
CID 174092185 has a molecular weight of 732.55 g/mol, XLogP of 0.81, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092185 is sourced from PubChem (CID 174092185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).