2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine

C31H56NO3P — CID 59929776

IUPAC2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OP(C)(=O)OCCN(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C31H56NO3P/c1-23(2)10-8-9-11-24-13-15-28-27-14-12-25-22-26(35-36(7,33)34-21-20-32(5)6)16-18-31(25,4)29(27)17-19-30(24,28)3/h12,23-24,26-29H,8-11,13-22H2,1-7H3
InChIKeyKHDBJQFOTOHBKY-UHFFFAOYSA-N
MW521.77 g/mol
LogP8.57
Rot. Bonds11

About 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine

2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine (PubChem CID 59929776) has the molecular formula C31H56NO3P and a molecular weight of 521.77 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine
PubChem CID59929776
Molecular FormulaC31H56NO3P
Molecular Weight521.77 g/mol
Exact Mass521.40
IUPAC Name2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OP(C)(=O)OCCN(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C31H56NO3P/c1-23(2)10-8-9-11-24-13-15-28-27-14-12-25-22-26(35-36(7,33)34-21-20-32(5)6)16-18-31(25,4)29(27)17-19-30(24,28)3/h12,23-24,26-29H,8-11,13-22H2,1-7H3
InChIKeyKHDBJQFOTOHBKY-UHFFFAOYSA-N
XLogP8.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine with MolForge

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Related Compounds

disodium;[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate
CID 145230461
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 140916966
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
CID 144759355
sodium [(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 163199507
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
CID 142431942
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite
CID 144759392
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060

Frequently Asked Questions

What is the IUPAC name of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine (CID 59929776) is 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine is CC(C)CCCCC1CCC2C3CC=C4CC(OP(C)(=O)OCCN(C)C)CCC4(C)C3CCC12C.
What is the InChIKey of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine?
The InChIKey is KHDBJQFOTOHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56NO3P/c1-23(2)10-8-9-11-24-13-15-28-27-14-12-25-22-26(35-36(7,33)34-21-20-32(5)6)16-18-31(25,4)29(27)17-19-30(24,28)3/h12,23-24,26-29H,8-11,13-22H2,1-7H3.
What are the key properties of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine?
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine has a molecular weight of 521.77 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylphosphoryl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 59929776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).