2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate

C39H76N2O11P2 — CID 140680324

IUPAC2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOP(=O)([O-])OCC[N+](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCCOP(=O)([O-])OCC[N+](C)(C)C)[C@]12C
InChIInChI=1S/C39H76N2O11P2/c1-11-12-13-29(2)32-14-15-33-37-34(28-36(39(32,33)4)48-23-25-52-54(45,46)50-21-19-41(8,9)10)38(3)17-16-31(42)26-30(38)27-35(37)47-22-24-51-53(43,44)49-20-18-40(5,6)7/h29-37,42H,11-28H2,1-10H3/t29-,30+,31-,32-,33+,34+,35-,36+,37+,38+,39-/m1/s1
InChIKeyMILZEIZLWRILSW-PBHGWEEKSA-N
MW810.99 g/mol
LogP5.24
Rot. Bonds22

About 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate

2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 140680324) has the molecular formula C39H76N2O11P2 and a molecular weight of 810.99 g/mol. Its IUPAC name is 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID140680324
Molecular FormulaC39H76N2O11P2
Molecular Weight810.99 g/mol
Exact Mass810.49
IUPAC Name2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOP(=O)([O-])OCC[N+](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCCOP(=O)([O-])OCC[N+](C)(C)C)[C@]12C
InChIInChI=1S/C39H76N2O11P2/c1-11-12-13-29(2)32-14-15-33-37-34(28-36(39(32,33)4)48-23-25-52-54(45,46)50-21-19-41(8,9)10)38(3)17-16-31(42)26-30(38)27-35(37)47-22-24-51-53(43,44)49-20-18-40(5,6)7/h29-37,42H,11-28H2,1-10H3/t29-,30+,31-,32-,33+,34+,35-,36+,37+,38+,39-/m1/s1
InChIKeyMILZEIZLWRILSW-PBHGWEEKSA-N
XLogP5.24
TPSA155.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

(2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241643
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 158704239
2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol
CID 118241372
(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241636
3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 155326913
(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 160754576
2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
CID 118241388
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine
CID 166685269
N,N-dipentyl-4-[(7R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 126723221
3-[[(3R,7R,9S,10S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-propoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 126706905
N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 129254458
N-[4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 162040280

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 140680324) is 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOP(=O)([O-])OCC[N+](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCCOP(=O)([O-])OCC[N+](C)(C)C)[C@]12C.
What is the InChIKey of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MILZEIZLWRILSW-PBHGWEEKSA-N. The full InChI is InChI=1S/C39H76N2O11P2/c1-11-12-13-29(2)32-14-15-33-37-34(28-36(39(32,33)4)48-23-25-52-54(45,46)50-21-19-41(8,9)10)38(3)17-16-31(42)26-30(38)27-35(37)47-22-24-51-53(43,44)49-20-18-40(5,6)7/h29-37,42H,11-28H2,1-10H3/t29-,30+,31-,32-,33+,34+,35-,36+,37+,38+,39-/m1/s1.
What are the key properties of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 810.99 g/mol, XLogP of 5.24, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-7-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 140680324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).