[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride

C65H104ClN2O10P — CID 159541240

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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride (PubChem CID 159541240) has the molecular formula C65H104ClN2O10P and a molecular weight of 1139.98 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride
• PubChem CID: 159541240
• Molecular Formula: C65H104ClN2O10P
• Molecular Weight: 1139.98 g/mol
• Exact Mass: 1138.71
• 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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+](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)[C@H](C)[C@@H](O)[C@]1(C)O.[Cl-]
• InChI: InChI=1S/C65H104N2O10P.ClH/c1-17-56-65(14,74)60(71)51(12)67(40-47(8)39-64(13,73)61(49(10)58(69)50(11)62(72)76-56)77-63-59(70)55(66(15)16)38-48(9)75-63)57(68)27-25-23-21-19-18-20-22-24-26-28-78(52-32-41(2)29-42(3)33-52,53-34-43(4)30-44(5)35-53)54-36-45(6)31-46(7)37-54;/h29-37,47-51,55-56,58-61,63,69-71,73-74H,17-28,38-40H2,1-16H3;1H/q+1;/p-1/t47-,48-,49+,50-,51-,55+,56-,58+,59-,60-,61-,63+,64-,65-;/m1./s1
• InChIKey: IHGBTDHBXSUZKX-OAGONOMQSA-M
• XLogP: 6.62
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.98
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride (CID 159541240) 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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+](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride?

The InChIKey is IHGBTDHBXSUZKX-OAGONOMQSA-M. The full InChI is InChI=1S/C65H104N2O10P.ClH/c1-17-56-65(14,74)60(71)51(12)67(40-47(8)39-64(13,73)61(49(10)58(69)50(11)62(72)76-56)77-63-59(70)55(66(15)16)38-48(9)75-63)57(68)27-25-23-21-19-18-20-22-24-26-28-78(52-32-41(2)29-42(3)33-52,53-34-43(4)30-44(5)35-53)54-36-45(6)31-46(7)37-54;/h29-37,47-51,55-56,58-61,63,69-71,73-74H,17-28,38-40H2,1-16H3;1H/q+1;/p-1/t47-,48-,49+,50-,51-,55+,56-,58+,59-,60-,61-,63+,64-,65-;/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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride has a molecular weight of 1139.98 g/mol, XLogP of 6.62, 19 rotatable bonds, 5 hydrogen bond donors, and 11 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-tris(3,5-dimethylphenyl)phosphanium chloride is sourced from PubChem (CID 159541240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).