CID 174092112

C29H49BN3O15PS — CID 174092112

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OP(O)(=S)OC)[C@@H]1CCCNC(=O)NCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C29H49BN3O15PS/c1-16(34)33-23-26(45-19(4)37)25(44-18(3)36)22(15-43-17(2)35)47-28(23)42-13-8-7-11-31-29(38)32-12-9-10-20-24(48-49(39,50)41-6)21(14-40-5)46-27(20)30/h20-28H,7-15H2,1-6H3,(H,33,34)(H,39,50)(H2,31,32,38)/t20-,21+,22+,23+,24?,25-,26+,27+,28+,49?/m0/s1
InChIKeyUNYFRNLKHGTXQG-IDWZPPKYSA-N
MW753.57 g/mol
LogP-0.08
Rot. Bonds20

About CID 174092112

CID 174092112 (PubChem CID 174092112) has the molecular formula C29H49BN3O15PS and a molecular weight of 753.57 g/mol.

Molecular Properties

Compound NameCID 174092112
PubChem CID174092112
Molecular FormulaC29H49BN3O15PS
Molecular Weight753.57 g/mol
Exact Mass753.27
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OP(O)(=S)OC)[C@@H]1CCCNC(=O)NCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C29H49BN3O15PS/c1-16(34)33-23-26(45-19(4)37)25(44-18(3)36)22(15-43-17(2)35)47-28(23)42-13-8-7-11-31-29(38)32-12-9-10-20-24(48-49(39,50)41-6)21(14-40-5)46-27(20)30/h20-28H,7-15H2,1-6H3,(H,33,34)(H,39,50)(H2,31,32,38)/t20-,21+,22+,23+,24?,25-,26+,27+,28+,49?/m0/s1
InChIKeyUNYFRNLKHGTXQG-IDWZPPKYSA-N
XLogP-0.08
TPSA224.74 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.57
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 174092117
CID 174092117
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate
CID 168847370
CID 174092184
CID 174092184
CID 174092195
CID 174092195
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
CID 174092106
CID 174092106
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463

Frequently Asked Questions

What is the IUPAC name of CID 174092112?
The IUPAC name of CID 174092112 (CID 174092112) is not available.
What is the SMILES notation for CID 174092112?
The canonical SMILES for CID 174092112 is [B][C@@H]1O[C@H](COC)C(OP(O)(=S)OC)[C@@H]1CCCNC(=O)NCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092112?
The InChIKey is UNYFRNLKHGTXQG-IDWZPPKYSA-N. The full InChI is InChI=1S/C29H49BN3O15PS/c1-16(34)33-23-26(45-19(4)37)25(44-18(3)36)22(15-43-17(2)35)47-28(23)42-13-8-7-11-31-29(38)32-12-9-10-20-24(48-49(39,50)41-6)21(14-40-5)46-27(20)30/h20-28H,7-15H2,1-6H3,(H,33,34)(H,39,50)(H2,31,32,38)/t20-,21+,22+,23+,24?,25-,26+,27+,28+,49?/m0/s1.
What are the key properties of CID 174092112?
CID 174092112 has a molecular weight of 753.57 g/mol, XLogP of -0.08, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092112 is sourced from PubChem (CID 174092112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).