[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium

C46H58O5P+ — CID 171348123

IUPAC[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(O)COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2CC1
InChIInChI=1S/C46H58O5P/c1-34(2)35-24-26-41-36(31-35)25-27-42-45(41,3)28-16-29-46(42,4)44(49)51-33-37(47)32-50-43(48)23-14-15-30-52(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-13,17-22,25,31,34,37,41-42,47H,14-16,23-24,26-30,32-33H2,1-4H3/q+1/t37?,41-,42+,45+,46+/m0/s1
InChIKeySTJXYAPWXWCHNK-JCGIHBKMSA-N
MW721.94 g/mol
LogP8.73
Rot. Bonds14

About [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium

[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium (PubChem CID 171348123) has the molecular formula C46H58O5P+ and a molecular weight of 721.94 g/mol. Its IUPAC name is [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium
PubChem CID171348123
Molecular FormulaC46H58O5P+
Molecular Weight721.94 g/mol
Exact Mass721.40
IUPAC Name[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(O)COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2CC1
InChIInChI=1S/C46H58O5P/c1-34(2)35-24-26-41-36(31-35)25-27-42-45(41,3)28-16-29-46(42,4)44(49)51-33-37(47)32-50-43(48)23-14-15-30-52(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-13,17-22,25,31,34,37,41-42,47H,14-16,23-24,26-30,32-33H2,1-4H3/q+1/t37?,41-,42+,45+,46+/m0/s1
InChIKeySTJXYAPWXWCHNK-JCGIHBKMSA-N
XLogP8.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium with MolForge

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Related Compounds

[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 70890963
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 158591968
tris(2-methylpropyl)stannyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 16683742
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
CID 67877450
(4-nitrophenyl) (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 10093784
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanamine
CID 67777006
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 155809173
(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 67303501

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium?
The IUPAC name of [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium (CID 171348123) is [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium.
What is the SMILES notation for [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium?
The canonical SMILES for [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium is CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(O)COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2CC1.
What is the InChIKey of [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium?
The InChIKey is STJXYAPWXWCHNK-JCGIHBKMSA-N. The full InChI is InChI=1S/C46H58O5P/c1-34(2)35-24-26-41-36(31-35)25-27-42-45(41,3)28-16-29-46(42,4)44(49)51-33-37(47)32-50-43(48)23-14-15-30-52(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-13,17-22,25,31,34,37,41-42,47H,14-16,23-24,26-30,32-33H2,1-4H3/q+1/t37?,41-,42+,45+,46+/m0/s1.
What are the key properties of [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium?
[5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 721.94 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropoxy]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 171348123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).