sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

C22H25Cl2NaO6 — CID 140995883

IUPACsodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(COC(=O)C(Cl)Cl)[C@@H](C(=O)[O-])CC[C@@H]12.[Na+]
InChIInChI=1S/C22H26Cl2O6.Na/c1-21-7-6-12(25)8-11(21)2-3-13-14-4-5-15(19(27)28)22(14,9-16(26)17(13)21)10-30-20(29)18(23)24;/h6-8,13-18,26H,2-5,9-10H2,1H3,(H,27,28);/q;+1/p-1/t13-,14-,15+,16-,17+,21-,22+;/m0./s1
InChIKeyPDIUHQVFDJMKBW-FOLHRRLTSA-M
MW479.33 g/mol
LogP-1.04
Rot. Bonds4

About sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 140995883) has the molecular formula C22H25Cl2NaO6 and a molecular weight of 479.33 g/mol. Its IUPAC name is sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namesodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID140995883
Molecular FormulaC22H25Cl2NaO6
Molecular Weight479.33 g/mol
Exact Mass478.09
IUPAC Namesodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(COC(=O)C(Cl)Cl)[C@@H](C(=O)[O-])CC[C@@H]12.[Na+]
InChIInChI=1S/C22H26Cl2O6.Na/c1-21-7-6-12(25)8-11(21)2-3-13-14-4-5-15(19(27)28)22(14,9-16(26)17(13)21)10-30-20(29)18(23)24;/h6-8,13-18,26H,2-5,9-10H2,1H3,(H,27,28);/q;+1/p-1/t13-,14-,15+,16-,17+,21-,22+;/m0./s1
InChIKeyPDIUHQVFDJMKBW-FOLHRRLTSA-M
XLogP-1.04
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
CID 143213226
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693
acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213222
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-3-oxo-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 163534936
(8S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 154825185

Frequently Asked Questions

What is the IUPAC name of sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 140995883) is sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(COC(=O)C(Cl)Cl)[C@@H](C(=O)[O-])CC[C@@H]12.[Na+].
What is the InChIKey of sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is PDIUHQVFDJMKBW-FOLHRRLTSA-M. The full InChI is InChI=1S/C22H26Cl2O6.Na/c1-21-7-6-12(25)8-11(21)2-3-13-14-4-5-15(19(27)28)22(14,9-16(26)17(13)21)10-30-20(29)18(23)24;/h6-8,13-18,26H,2-5,9-10H2,1H3,(H,27,28);/q;+1/p-1/t13-,14-,15+,16-,17+,21-,22+;/m0./s1.
What are the key properties of sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 479.33 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (8S,9S,10R,11S,13R,14S,17S)-13-[(2,2-dichloroacetyl)oxymethyl]-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 140995883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).