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

C25H37Na2O10P+2 — CID 11570519

IUPACdisodium;[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
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OP(=O)(O)OC1C(=O)OC(C(O)CO)C1=O.[Na+].[Na+]
InChIInChI=1S/C25H37O10P.2Na/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)34-36(31,32)35-22-20(29)21(18(28)12-26)33-23(22)30;;/h3,14-19,21-22,26-28H,4-12H2,1-2H3,(H,31,32);;/q;2*+1/t14-,15?,16?,17?,18?,19-,21?,22?,24-,25-;;/m0../s1
InChIKeyHWYGAJQDJNHMOS-HEMYGPENSA-N
MW574.52 g/mol
LogP-3.96
Rot. Bonds6

About 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

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 (PubChem CID 11570519) has the molecular formula C25H37Na2O10P+2 and a molecular weight of 574.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;[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
PubChem CID11570519
Molecular FormulaC25H37Na2O10P+2
Molecular Weight574.52 g/mol
Exact Mass574.19
IUPAC Namedisodium;[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
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OP(=O)(O)OC1C(=O)OC(C(O)CO)C1=O.[Na+].[Na+]
InChIInChI=1S/C25H37O10P.2Na/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)34-36(31,32)35-22-20(29)21(18(28)12-26)33-23(22)30;;/h3,14-19,21-22,26-28H,4-12H2,1-2H3,(H,31,32);;/q;2*+1/t14-,15?,16?,17?,18?,19-,21?,22?,24-,25-;;/m0../s1
InChIKeyHWYGAJQDJNHMOS-HEMYGPENSA-N
XLogP-3.96
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 5-3.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
(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
(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
(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
(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
2-hydroxy-1-[(3R,8R,9R,10R,13R,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]ethanone
CID 124911348
(5R,6S)-6-[(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]-2-methylheptane-1,5-diol
CID 122706556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OP(=O)(O)OC1C(=O)OC(C(O)CO)C1=O.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is HWYGAJQDJNHMOS-HEMYGPENSA-N. The full InChI is InChI=1S/C25H37O10P.2Na/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)34-36(31,32)35-22-20(29)21(18(28)12-26)33-23(22)30;;/h3,14-19,21-22,26-28H,4-12H2,1-2H3,(H,31,32);;/q;2*+1/t14-,15?,16?,17?,18?,19-,21?,22?,24-,25-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 574.52 g/mol, XLogP of -3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11570519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).