2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid

C22H26O4 — CID 91239642

IUPAC2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESC[C@]12C=CC(=O)C(CC(=O)O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(C=O)CC[C@@H]12
InChIInChI=1S/C22H26O4/c1-21-9-7-18-14(16(21)5-3-13(21)12-23)4-6-17-15(11-20(25)26)19(24)8-10-22(17,18)2/h4,6,8,10,12-14,16,18H,3,5,7,9,11H2,1-2H3,(H,25,26)/t13?,14-,16-,18-,21+,22-/m0/s1
InChIKeyVHIXDEGXFWZJRH-YHZCMUHYSA-N
MW354.45 g/mol
LogP3.73
Rot. Bonds3

About 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid

2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid (PubChem CID 91239642) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid
PubChem CID91239642
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESC[C@]12C=CC(=O)C(CC(=O)O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(C=O)CC[C@@H]12
InChIInChI=1S/C22H26O4/c1-21-9-7-18-14(16(21)5-3-13(21)12-23)4-6-17-15(11-20(25)26)19(24)8-10-22(17,18)2/h4,6,8,10,12-14,16,18H,3,5,7,9,11H2,1-2H3,(H,25,26)/t13?,14-,16-,18-,21+,22-/m0/s1
InChIKeyVHIXDEGXFWZJRH-YHZCMUHYSA-N
XLogP3.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid with MolForge

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Related Compounds

2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 90972733
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid
CID 174929254
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(8S,9S,10R,13S,14S,17S)-4-amino-17-(hydroxymethyl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174312314
(3E,8R,9S,10R,13S,14S,17S)-3-hydrazinylidene-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-4,17-diol
CID 11587714
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbaldehyde
CID 22860440
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10385742
N-[(8R,9S,10S,13S,14S,17S)-2-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetamide
CID 67733777
2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 67189608
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 13035007
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 174308972

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid (CID 91239642) is 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid is C[C@]12C=CC(=O)C(CC(=O)O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(C=O)CC[C@@H]12.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The InChIKey is VHIXDEGXFWZJRH-YHZCMUHYSA-N. The full InChI is InChI=1S/C22H26O4/c1-21-9-7-18-14(16(21)5-3-13(21)12-23)4-6-17-15(11-20(25)26)19(24)8-10-22(17,18)2/h4,6,8,10,12-14,16,18H,3,5,7,9,11H2,1-2H3,(H,25,26)/t13?,14-,16-,18-,21+,22-/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid is sourced from PubChem (CID 91239642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).