2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid

C23H28O6 — CID 141078425

IUPAC2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)CC(C(=O)O)C(=O)O
InChIInChI=1S/C23H28O6/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)18(15)7-10-23(22,29)12-16(19(25)26)20(27)28/h3-4,6,11,15-16,18,29H,5,7-10,12H2,1-2H3,(H,25,26)(H,27,28)/t15-,18+,21+,22+,23+/m1/s1
InChIKeySGQPUFDOPWYTJY-FUEMBBSISA-N
MW400.47 g/mol
LogP3.12
Rot. Bonds4

About 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid

2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid (PubChem CID 141078425) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid
PubChem CID141078425
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)CC(C(=O)O)C(=O)O
InChIInChI=1S/C23H28O6/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)18(15)7-10-23(22,29)12-16(19(25)26)20(27)28/h3-4,6,11,15-16,18,29H,5,7-10,12H2,1-2H3,(H,25,26)(H,27,28)/t15-,18+,21+,22+,23+/m1/s1
InChIKeySGQPUFDOPWYTJY-FUEMBBSISA-N
XLogP3.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid with MolForge

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Related Compounds

(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143236807
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
[(10R,13S)-10,13-dimethyl-3-oxo-1,2,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] N,N-dimethylcarbamate;ethane
CID 143419655
3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate
CID 143236846
15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one
CID 143236815
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid (CID 141078425) is 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid is C[C@]12CCC(=O)C=C1C=C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid?
The InChIKey is SGQPUFDOPWYTJY-FUEMBBSISA-N. The full InChI is InChI=1S/C23H28O6/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)18(15)7-10-23(22,29)12-16(19(25)26)20(27)28/h3-4,6,11,15-16,18,29H,5,7-10,12H2,1-2H3,(H,25,26)(H,27,28)/t15-,18+,21+,22+,23+/m1/s1.
What are the key properties of 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid?
2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid has a molecular weight of 400.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid is sourced from PubChem (CID 141078425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).