sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate

C25H35NaO6 — CID 23689389

IUPACsodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
SMILESC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)[O-])CC[C@@H]12.[Na+]
InChIInChI=1S/C25H36O6.Na/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29;/h15,17-20H,3-14H2,1-2H3,(H,28,29);/q;+1/p-1/t15-,17+,18+,19+,20-,24+,25+;/m1./s1
InChIKeyBFQDICGJHAONBN-OOFWROCWSA-M
MW454.54 g/mol
LogP-0.14
Rot. Bonds6

About sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate

sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate (PubChem CID 23689389) has the molecular formula C25H35NaO6 and a molecular weight of 454.54 g/mol. Its IUPAC name is sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
PubChem CID23689389
Molecular FormulaC25H35NaO6
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Namesodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
SMILESC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)[O-])CC[C@@H]12.[Na+]
InChIInChI=1S/C25H36O6.Na/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29;/h15,17-20H,3-14H2,1-2H3,(H,28,29);/q;+1/p-1/t15-,17+,18+,19+,20-,24+,25+;/m1./s1
InChIKeyBFQDICGJHAONBN-OOFWROCWSA-M
XLogP-0.14
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
The IUPAC name of sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate (CID 23689389) is sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
The canonical SMILES for sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate is C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)[O-])CC[C@@H]12.[Na+].
What is the InChIKey of sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
The InChIKey is BFQDICGJHAONBN-OOFWROCWSA-M. The full InChI is InChI=1S/C25H36O6.Na/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29;/h15,17-20H,3-14H2,1-2H3,(H,28,29);/q;+1/p-1/t15-,17+,18+,19+,20-,24+,25+;/m1./s1.
What are the key properties of sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate has a molecular weight of 454.54 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate is sourced from PubChem (CID 23689389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).