2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H53NO10P+ — CID 10326506

IUPAC2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O)[C@@H](O)C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C30H52NO10P/c1-11-28(5)17-22(33)24-29(6)14-12-13-27(3,4)25(29)23(34)26(30(24,7)41-28)37-18-21(40-20(2)32)19-39-42(35,36)38-16-15-31(8,9)10/h11,21,23-26,34H,1,12-19H2,2-10H3/p+1/t21?,23-,24+,25?,26-,28-,29+,30-/m0/s1
InChIKeyPNWUMHWESIFIMS-CDRVZHNJSA-O
MW618.73 g/mol
LogP3.66
Rot. Bonds12

About 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10326506) has the molecular formula C30H53NO10P+ and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10326506
Molecular FormulaC30H53NO10P+
Molecular Weight618.73 g/mol
Exact Mass618.34
IUPAC Name2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O)[C@@H](O)C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C30H52NO10P/c1-11-28(5)17-22(33)24-29(6)14-12-13-27(3,4)25(29)23(34)26(30(24,7)41-28)37-18-21(40-20(2)32)19-39-42(35,36)38-16-15-31(8,9)10/h11,21,23-26,34H,1,12-19H2,2-10H3/p+1/t21?,23-,24+,25?,26-,28-,29+,30-/m0/s1
InChIKeyPNWUMHWESIFIMS-CDRVZHNJSA-O
XLogP3.66
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779370
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 170325685
2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138256761
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71774061
2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138161912
2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10508530
2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11006356
2-[hydroxy-[(2R)-2-octadec-17-enoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134738234

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10326506) is 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O)[C@@H](O)C1C(C)(C)CCC[C@@]12C.
What is the InChIKey of 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PNWUMHWESIFIMS-CDRVZHNJSA-O. The full InChI is InChI=1S/C30H52NO10P/c1-11-28(5)17-22(33)24-29(6)14-12-13-27(3,4)25(29)23(34)26(30(24,7)41-28)37-18-21(40-20(2)32)19-39-42(35,36)38-16-15-31(8,9)10/h11,21,23-26,34H,1,12-19H2,2-10H3/p+1/t21?,23-,24+,25?,26-,28-,29+,30-/m0/s1.
What are the key properties of 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 618.73 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10326506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).