[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride

C62H104ClN2O13P — CID 157112542

About [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride

[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride (PubChem CID 157112542) has the molecular formula C62H104ClN2O13P and a molecular weight of 1151.94 g/mol. Its IUPAC name is [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride.

Molecular Properties

• Compound Name: [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride
• PubChem CID: 157112542
• Molecular Formula: C62H104ClN2O13P
• Molecular Weight: 1151.94 g/mol
• Exact Mass: 1150.70
• IUPAC Name: [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](C)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.[Cl-]
• InChI: InChI=1S/C62H104N2O13P.ClH/c1-15-50-62(10,71)55(67)45(6)64(51(65)35-29-21-19-17-16-18-20-22-30-36-78(14,47-31-25-23-26-32-47)48-33-27-24-28-34-48)40-41(2)38-60(8,70)57(77-59-53(66)49(63(11)12)37-42(3)73-59)43(4)54(44(5)58(69)75-50)76-52-39-61(9,72-13)56(68)46(7)74-52;/h23-28,31-34,41-46,49-50,52-57,59,66-68,70-71H,15-22,29-30,35-40H2,1-14H3;1H/q+1;/p-1/t41-,42-,43+,44-,45-,46+,49+,50-,52+,53-,54+,55-,56+,57-,59+,60-,61-,62-;/m1./s1
• InChIKey: BUHCGAXSGVTZBH-ORSFKIPOSA-M
• XLogP: 5.00
• TPSA: 197.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.94
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride?

The IUPAC name of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride (CID 157112542) is [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride.

What is the SMILES notation for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride?

The canonical SMILES for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](C)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.[Cl-].

What is the InChIKey of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride?

The InChIKey is BUHCGAXSGVTZBH-ORSFKIPOSA-M. The full InChI is InChI=1S/C62H104N2O13P.ClH/c1-15-50-62(10,71)55(67)45(6)64(51(65)35-29-21-19-17-16-18-20-22-30-36-78(14,47-31-25-23-26-32-47)48-33-27-24-28-34-48)40-41(2)38-60(8,70)57(77-59-53(66)49(63(11)12)37-42(3)73-59)43(4)54(44(5)58(69)75-50)76-52-39-61(9,72-13)56(68)46(7)74-52;/h23-28,31-34,41-46,49-50,52-57,59,66-68,70-71H,15-22,29-30,35-40H2,1-14H3;1H/q+1;/p-1/t41-,42-,43+,44-,45-,46+,49+,50-,52+,53-,54+,55-,56+,57-,59+,60-,61-,62-;/m1./s1.

What are the key properties of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride?

[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride has a molecular weight of 1151.94 g/mol, XLogP of 5.00, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-methyl-diphenylphosphanium chloride is sourced from PubChem (CID 157112542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).