4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

C26H34O6 — CID 134180022

IUPAC4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESC[C@H]1CC2C3CCC4=CC(O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)COC(=O)CCC(=O)O
InChIInChI=1S/C26H34O6/c1-15-12-20-18-5-4-16-13-17(27)8-10-25(16,2)19(18)9-11-26(20,3)24(15)21(28)14-32-23(31)7-6-22(29)30/h8-10,13,15,17-18,20,24,27H,4-7,11-12,14H2,1-3H3,(H,29,30)/t15-,17?,18?,20?,24+,25-,26-/m0/s1
InChIKeyWIPZRBBZMDXVJU-CLXBZREKSA-N
MW442.55 g/mol
LogP3.85
Rot. Bonds6

About 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 134180022) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID134180022
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESC[C@H]1CC2C3CCC4=CC(O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)COC(=O)CCC(=O)O
InChIInChI=1S/C26H34O6/c1-15-12-20-18-5-4-16-13-17(27)8-10-25(16,2)19(18)9-11-26(20,3)24(15)21(28)14-32-23(31)7-6-22(29)30/h8-10,13,15,17-18,20,24,27H,4-7,11-12,14H2,1-3H3,(H,29,30)/t15-,17?,18?,20?,24+,25-,26-/m0/s1
InChIKeyWIPZRBBZMDXVJU-CLXBZREKSA-N
XLogP3.85
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
CID 66708403
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
[2-[(6S,8S,10R,13S,14S,16R,17S)-6-chloro-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22817431
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate;[(2Z)-2-[(10S,13S,16R)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-trimethylsilyloxyethyl] acetate
CID 162176480
3,3-dihydroxy-4-oxo-4-[(8S,10S,13S,14S,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 70459744
(8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 67797278
4-[2-[(10S,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 89458730
(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
CID 70428376
[2-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 160924854
(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-yl(2,4,6-13C3,1,3-15N2)pyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 10416558
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 134494000

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 134180022) is 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is C[C@H]1CC2C3CCC4=CC(O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is WIPZRBBZMDXVJU-CLXBZREKSA-N. The full InChI is InChI=1S/C26H34O6/c1-15-12-20-18-5-4-16-13-17(27)8-10-25(16,2)19(18)9-11-26(20,3)24(15)21(28)14-32-23(31)7-6-22(29)30/h8-10,13,15,17-18,20,24,27H,4-7,11-12,14H2,1-3H3,(H,29,30)/t15-,17?,18?,20?,24+,25-,26-/m0/s1.
What are the key properties of 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 442.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134180022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).