iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate

About iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate

iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate (PubChem CID 167608511) has the molecular formula C49H69BF3N3O13 and a molecular weight of 977.91 g/mol. Its IUPAC name is iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate.

Molecular Properties

Compound Name	iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate
PubChem CID	167608511
Molecular Formula	C49H69BF3N3O13
Molecular Weight	977.91 g/mol
Exact Mass	977.50
IUPAC Name	iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate
SMILES	[H]/N=B/OC(=O)[C@H](CC1CCCCC1)OC1C(NC(=O)CNC(=O)C(F)(F)F)[C@H](O[C@@H]2CCCC(C)[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@@H](COCC[3H])[C@@H]1O
InChI	InChI=1S/C49H69BF3N3O13/c1-5-61-28-37-40(58)43(65-36(45(59)69-50-54)24-32-17-9-6-10-18-32)39(56-38(57)25-55-48(60)49(51,52)53)46(67-37)66-35-23-15-16-29(2)41(35)68-47-44(63-27-34-21-13-8-14-22-34)42(30(3)31(4)64-47)62-26-33-19-11-7-12-20-33/h7-8,11-14,19-22,29-32,35-37,39-44,46-47,54,58H,5-6,9-10,15-18,23-28H2,1-4H3,(H,55,60)(H,56,57)/t29?,30-,31?,35-,36+,37+,39?,40+,41-,42+,43?,44?,46-,47+/m1/s1/i1T
InChIKey	KSEIJQIZSSCORW-IPVRRYKNSA-N
XLogP	6.06
TPSA	202.42 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	23
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.91
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate?

The IUPAC name of iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate (CID 167608511) is iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate.

What is the SMILES notation for iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate?

The canonical SMILES for iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate is [H]/N=B/OC(=O)[C@H](CC1CCCCC1)OC1C(NC(=O)CNC(=O)C(F)(F)F)[C@H](O[C@@H]2CCCC(C)[C@H]2O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@@H](COCC[3H])[C@@H]1O.

What is the InChIKey of iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate?

The InChIKey is KSEIJQIZSSCORW-IPVRRYKNSA-N. The full InChI is InChI=1S/C49H69BF3N3O13/c1-5-61-28-37-40(58)43(65-36(45(59)69-50-54)24-32-17-9-6-10-18-32)39(56-38(57)25-55-48(60)49(51,52)53)46(67-37)66-35-23-15-16-29(2)41(35)68-47-44(63-27-34-21-13-8-14-22-34)42(30(3)31(4)64-47)62-26-33-19-11-7-12-20-33/h7-8,11-14,19-22,29-32,35-37,39-44,46-47,54,58H,5-6,9-10,15-18,23-28H2,1-4H3,(H,55,60)(H,56,57)/t29?,30-,31?,35-,36+,37+,39?,40+,41-,42+,43?,44?,46-,47+/m1/s1/i1T.

What are the key properties of iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate?

Where does this data come from?

All data for iminoboranyl (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R,2R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-5-hydroxy-3-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]-6-(2-tritioethoxymethyl)oxan-4-yl]oxypropanoate is sourced from PubChem (CID 167608511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).