sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate

C26H38NaO9P — CID 162192098

IUPACsodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate
SMILESCC1=C(OP(=O)([O-])O[C@H]2CCC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(=O)OC1C(O)CO.[Na+]
InChIInChI=1S/C26H39O9P.Na/c1-14-22(20(29)13-27)33-24(30)23(14)35-36(31,32)34-21-7-6-18-17-5-4-15-12-16(28)8-10-25(15,2)19(17)9-11-26(18,21)3;/h4,16-22,27-29H,5-13H2,1-3H3,(H,31,32);/q;+1/p-1/t16-,17?,18?,19?,20?,21-,22?,25-,26-;/m0./s1
InChIKeyIBLKQTGVGMWSGY-OJVGPOBDSA-M
MW548.55 g/mol
LogP-0.26
Rot. Bonds6

About sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate

sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate (PubChem CID 162192098) has the molecular formula C26H38NaO9P and a molecular weight of 548.55 g/mol. Its IUPAC name is sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate.

Molecular Properties

Compound Namesodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate
PubChem CID162192098
Molecular FormulaC26H38NaO9P
Molecular Weight548.55 g/mol
Exact Mass548.22
IUPAC Namesodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate
SMILESCC1=C(OP(=O)([O-])O[C@H]2CCC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(=O)OC1C(O)CO.[Na+]
InChIInChI=1S/C26H39O9P.Na/c1-14-22(20(29)13-27)33-24(30)23(14)35-36(31,32)34-21-7-6-18-17-5-4-15-12-16(28)8-10-25(15,2)19(17)9-11-26(18,21)3;/h4,16-22,27-29H,5-13H2,1-3H3,(H,31,32);/q;+1/p-1/t16-,17?,18?,19?,20?,21-,22?,25-,26-;/m0./s1
InChIKeyIBLKQTGVGMWSGY-OJVGPOBDSA-M
XLogP-0.26
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate with MolForge

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Related Compounds

disodium;[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen phosphate
CID 11570519
(3S,8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44542191
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
(3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20811356
2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one
CID 10927455
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] [(3S,9R,10R,13R,14R,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] hydrogen phosphate
CID 54710645
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(5R)-5-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
CID 124767388
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791

Frequently Asked Questions

What is the IUPAC name of sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate?
The IUPAC name of sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate (CID 162192098) is sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate.
What is the SMILES notation for sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate?
The canonical SMILES for sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate is CC1=C(OP(=O)([O-])O[C@H]2CCC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(=O)OC1C(O)CO.[Na+].
What is the InChIKey of sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate?
The InChIKey is IBLKQTGVGMWSGY-OJVGPOBDSA-M. The full InChI is InChI=1S/C26H39O9P.Na/c1-14-22(20(29)13-27)33-24(30)23(14)35-36(31,32)34-21-7-6-18-17-5-4-15-12-16(28)8-10-25(15,2)19(17)9-11-26(18,21)3;/h4,16-22,27-29H,5-13H2,1-3H3,(H,31,32);/q;+1/p-1/t16-,17?,18?,19?,20?,21-,22?,25-,26-;/m0./s1.
What are the key properties of sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate?
sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate has a molecular weight of 548.55 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phosphate is sourced from PubChem (CID 162192098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).