potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate

C24H37KO8 — CID 23675009

IUPACpotassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate
SMILESCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)[O-])[C@H]12.O.O.[K+]
InChIInChI=1S/C24H34O6.K.2H2O/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27;;;/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27);;2*1H2/q;+1;;/p-1/t16-,17+,18+,20-,22+,23+,24-;;;/m1.../s1
InChIKeyQADGUEZDHAWIQG-BXKVGZNMSA-M
MW492.65 g/mol
LogP-2.47
Rot. Bonds4

About potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate

potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate (PubChem CID 23675009) has the molecular formula C24H37KO8 and a molecular weight of 492.65 g/mol. Its IUPAC name is potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate.

Molecular Properties

Compound Namepotassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate
PubChem CID23675009
Molecular FormulaC24H37KO8
Molecular Weight492.65 g/mol
Exact Mass492.21
IUPAC Namepotassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate
SMILESCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)[O-])[C@H]12.O.O.[K+]
InChIInChI=1S/C24H34O6.K.2H2O/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27;;;/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27);;2*1H2/q;+1;;/p-1/t16-,17+,18+,20-,22+,23+,24-;;;/m1.../s1
InChIKeyQADGUEZDHAWIQG-BXKVGZNMSA-M
XLogP-2.47
TPSA166.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 5-2.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate?
The IUPAC name of potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate (CID 23675009) is potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate.
What is the SMILES notation for potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate?
The canonical SMILES for potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate is COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)[O-])[C@H]12.O.O.[K+].
What is the InChIKey of potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate?
The InChIKey is QADGUEZDHAWIQG-BXKVGZNMSA-M. The full InChI is InChI=1S/C24H34O6.K.2H2O/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27;;;/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27);;2*1H2/q;+1;;/p-1/t16-,17+,18+,20-,22+,23+,24-;;;/m1.../s1.
What are the key properties of potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate?
potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate has a molecular weight of 492.65 g/mol, XLogP of -2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate;dihydrate is sourced from PubChem (CID 23675009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).