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

C26H43Na2O4P — CID 145230461

IUPACdisodium;[(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
SMILESCC(C)CCCC[C@H]1CCC2C3CC=C4CC(OP(=O)([O-])[O-])CCC4(C)C3CCC21C.[Na+].[Na+]
InChIInChI=1S/C26H45O4P.2Na/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(30-31(27,28)29)13-15-26(20,4)24(22)14-16-25(19,23)3;;/h9,18-19,21-24H,5-8,10-17H2,1-4H3,(H2,27,28,29);;/q;2*+1/p-2/t19-,21?,22?,23?,24?,25?,26?;;/m0../s1
InChIKeyHKCLWTGTFYMINP-PRDFRYFLSA-L
MW496.58 g/mol
LogP0.00
Rot. Bonds7

About 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

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 (PubChem CID 145230461) has the molecular formula C26H43Na2O4P and a molecular weight of 496.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;[(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
PubChem CID145230461
Molecular FormulaC26H43Na2O4P
Molecular Weight496.58 g/mol
Exact Mass496.27
IUPAC Namedisodium;[(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
SMILESCC(C)CCCC[C@H]1CCC2C3CC=C4CC(OP(=O)([O-])[O-])CCC4(C)C3CCC21C.[Na+].[Na+]
InChIInChI=1S/C26H45O4P.2Na/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(30-31(27,28)29)13-15-26(20,4)24(22)14-16-25(19,23)3;;/h9,18-19,21-24H,5-8,10-17H2,1-4H3,(H2,27,28,29);;/q;2*+1/p-2/t19-,21?,22?,23?,24?,25?,26?;;/m0../s1
InChIKeyHKCLWTGTFYMINP-PRDFRYFLSA-L
XLogP0.00
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 50.00
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 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 with MolForge

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Related Compounds

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
(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-[[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
dilithium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate
CID 146503770
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
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
(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
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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCC[C@H]1CCC2C3CC=C4CC(OP(=O)([O-])[O-])CCC4(C)C3CCC21C.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is HKCLWTGTFYMINP-PRDFRYFLSA-L. The full InChI is InChI=1S/C26H45O4P.2Na/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(30-31(27,28)29)13-15-26(20,4)24(22)14-16-25(19,23)3;;/h9,18-19,21-24H,5-8,10-17H2,1-4H3,(H2,27,28,29);;/q;2*+1/p-2/t19-,21?,22?,23?,24?,25?,26?;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 496.58 g/mol, XLogP of 0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145230461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).