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

C24H33NaO6 — CID 23665033

IUPACsodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
SMILESC[C@]12CC[C@@H]3[C@H](CCC4CC(=O)CC[C@@H]43)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H34O6.Na/c1-24-11-10-17-16-5-3-15(25)12-14(16)2-4-18(17)19(24)6-7-20(24)21(26)13-30-23(29)9-8-22(27)28;/h14,16-20H,2-13H2,1H3,(H,27,28);/q;+1/p-1/t14?,16-,17-,18-,19?,20+,24-;/m0./s1
InChIKeyRHDZIOPELXMSQR-ODBAHGHOSA-M
MW440.51 g/mol
LogP-0.53
Rot. Bonds6

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

sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate (PubChem CID 23665033) has the molecular formula C24H33NaO6 and a molecular weight of 440.51 g/mol. Its IUPAC name is sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
PubChem CID23665033
Molecular FormulaC24H33NaO6
Molecular Weight440.51 g/mol
Exact Mass440.22
IUPAC Namesodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
SMILESC[C@]12CC[C@@H]3[C@H](CCC4CC(=O)CC[C@@H]43)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H34O6.Na/c1-24-11-10-17-16-5-3-15(25)12-14(16)2-4-18(17)19(24)6-7-20(24)21(26)13-30-23(29)9-8-22(27)28;/h14,16-20H,2-13H2,1H3,(H,27,28);/q;+1/p-1/t14?,16-,17-,18-,19?,20+,24-;/m0./s1
InChIKeyRHDZIOPELXMSQR-ODBAHGHOSA-M
XLogP-0.53
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
(5S,8R,9R,10S,13S,14S,17S)-17-[2-(5-ethyltetrazol-2-yl)acetyl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171096796
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926
4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
CID 53367521
[2-[(5S,8R,9R,10S,13R,14R,17R)-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-oxoethyl] acetate
CID 125032362
[2-(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-oxoethyl] acetate
CID 3804973
[2-[(5S,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-oxoethyl] acetate
CID 11876475
(5R,8R,10S,13R)-17-(3-methoxypropyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171643150
ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171642833
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
The IUPAC name of sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate (CID 23665033) is sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
The canonical SMILES for sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate is C[C@]12CC[C@@H]3[C@H](CCC4CC(=O)CC[C@@H]43)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
The InChIKey is RHDZIOPELXMSQR-ODBAHGHOSA-M. The full InChI is InChI=1S/C24H34O6.Na/c1-24-11-10-17-16-5-3-15(25)12-14(16)2-4-18(17)19(24)6-7-20(24)21(26)13-30-23(29)9-8-22(27)28;/h14,16-20H,2-13H2,1H3,(H,27,28);/q;+1/p-1/t14?,16-,17-,18-,19?,20+,24-;/m0./s1.
What are the key properties of sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate?
sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate has a molecular weight of 440.51 g/mol, XLogP of -0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate is sourced from PubChem (CID 23665033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).