benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate

C52H76O7P2 — CID 15887730

IUPACbenzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](OP(=O)(OCc4ccccc4)OP(=O)(OCc4ccccc4)O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@@H]7CCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C52H76O7P2/c1-49-27-11-17-45(49)43-21-19-39-33-41(23-31-51(39,3)47(43)25-29-49)57-60(53,55-35-37-13-7-5-8-14-37)59-61(54,56-36-38-15-9-6-10-16-38)58-42-24-32-52(4)40(34-42)20-22-44-46-18-12-28-50(46,2)30-26-48(44)52/h5-10,13-16,39-48H,11-12,17-36H2,1-4H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,60?,61?/m0/s1
InChIKeyLYPKPWLUYNYTDJ-CYRZPSNISA-N
MW875.12 g/mol
LogP15.29
Rot. Bonds12

About benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate

benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate (PubChem CID 15887730) has the molecular formula C52H76O7P2 and a molecular weight of 875.12 g/mol. Its IUPAC name is benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate.

Molecular Properties

Compound Namebenzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate
PubChem CID15887730
Molecular FormulaC52H76O7P2
Molecular Weight875.12 g/mol
Exact Mass874.51
IUPAC Namebenzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](OP(=O)(OCc4ccccc4)OP(=O)(OCc4ccccc4)O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@@H]7CCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C52H76O7P2/c1-49-27-11-17-45(49)43-21-19-39-33-41(23-31-51(39,3)47(43)25-29-49)57-60(53,55-35-37-13-7-5-8-14-37)59-61(54,56-36-38-15-9-6-10-16-38)58-42-24-32-52(4)40(34-42)20-22-44-46-18-12-28-50(46,2)30-26-48(44)52/h5-10,13-16,39-48H,11-12,17-36H2,1-4H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,60?,61?/m0/s1
InChIKeyLYPKPWLUYNYTDJ-CYRZPSNISA-N
XLogP15.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.12
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate with MolForge

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Related Compounds

(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
[(3R,5S,8S,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzenesulfonate
CID 125030091
[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182418
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
CID 130339110
4-amino-5-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 139528609
3-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
CID 171358082
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808

Frequently Asked Questions

What is the IUPAC name of benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate?
The IUPAC name of benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate (CID 15887730) is benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate.
What is the SMILES notation for benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate?
The canonical SMILES for benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](OP(=O)(OCc4ccccc4)OP(=O)(OCc4ccccc4)O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@@H]7CCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate?
The InChIKey is LYPKPWLUYNYTDJ-CYRZPSNISA-N. The full InChI is InChI=1S/C52H76O7P2/c1-49-27-11-17-45(49)43-21-19-39-33-41(23-31-51(39,3)47(43)25-29-49)57-60(53,55-35-37-13-7-5-8-14-37)59-61(54,56-36-38-15-9-6-10-16-38)58-42-24-32-52(4)40(34-42)20-22-44-46-18-12-28-50(46,2)30-26-48(44)52/h5-10,13-16,39-48H,11-12,17-36H2,1-4H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,60?,61?/m0/s1.
What are the key properties of benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate?
benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate has a molecular weight of 875.12 g/mol, XLogP of 15.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate is sourced from PubChem (CID 15887730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).