[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium

C51H77NO8P+ — CID 148783134

About [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium

[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium (PubChem CID 148783134) has the molecular formula C51H77NO8P+ and a molecular weight of 863.15 g/mol. Its IUPAC name is [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium
• PubChem CID: 148783134
• Molecular Formula: C51H77NO8P+
• Molecular Weight: 863.15 g/mol
• Exact Mass: 862.54
• IUPAC Name: [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H77NO8P/c1-8-44-51(7,59)48(56)40(5)52(36-37(2)35-50(6,58)47(55)38(3)46(54)39(4)49(57)60-44)45(53)33-25-14-12-10-9-11-13-15-26-34-61(41-27-19-16-20-28-41,42-29-21-17-22-30-42)43-31-23-18-24-32-43/h16-24,27-32,37-40,44,46-48,54-56,58-59H,8-15,25-26,33-36H2,1-7H3/q+1/t37-,38+,39-,40-,44-,46+,47-,48-,50-,51-/m1/s1
• InChIKey: YTYSILAACXPYBZ-FRRBETRJSA-N
• XLogP: 7.32
• TPSA: 147.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.15
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium?

The IUPAC name of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium (CID 148783134) is [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium.

What is the SMILES notation for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium?

The canonical SMILES for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium?

The InChIKey is YTYSILAACXPYBZ-FRRBETRJSA-N. The full InChI is InChI=1S/C51H77NO8P/c1-8-44-51(7,59)48(56)40(5)52(36-37(2)35-50(6,58)47(55)38(3)46(54)39(4)49(57)60-44)45(53)33-25-14-12-10-9-11-13-15-26-34-61(41-27-19-16-20-28-41,42-29-21-17-22-30-42)43-31-23-18-24-32-43/h16-24,27-32,37-40,44,46-48,54-56,58-59H,8-15,25-26,33-36H2,1-7H3/q+1/t37-,38+,39-,40-,44-,46+,47-,48-,50-,51-/m1/s1.

What are the key properties of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium?

[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium has a molecular weight of 863.15 g/mol, XLogP of 7.32, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium is sourced from PubChem (CID 148783134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).