2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

C22H24O4 — CID 139025829

IUPAC2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
SMILESC[C@H]1CC2=C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C1(O)C(=O)C=O
InChIInChI=1S/C22H24O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,26H,4-5,9-10H2,1-3H3/t13-,20-,21-,22?/m0/s1
InChIKeyRSQLXODNFBIJHK-WPUNKPILSA-N
MW352.43 g/mol
LogP3.02
Rot. Bonds2

About 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde (PubChem CID 139025829) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
PubChem CID139025829
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
SMILESC[C@H]1CC2=C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C1(O)C(=O)C=O
InChIInChI=1S/C22H24O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,26H,4-5,9-10H2,1-3H3/t13-,20-,21-,22?/m0/s1
InChIKeyRSQLXODNFBIJHK-WPUNKPILSA-N
XLogP3.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808996
(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11036147
2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 23250104
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843
[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 139628702
[(8S,10S,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502630
[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 139600594
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-oxaldehydoyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88792654
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
propan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;propyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;bis((5R,20R)-5,13,20-trimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-8,16-dione)
CID 159154368
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde (CID 139025829) is 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde is C[C@H]1CC2=C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C1(O)C(=O)C=O.
What is the InChIKey of 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
The InChIKey is RSQLXODNFBIJHK-WPUNKPILSA-N. The full InChI is InChI=1S/C22H24O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,26H,4-5,9-10H2,1-3H3/t13-,20-,21-,22?/m0/s1.
What are the key properties of 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde has a molecular weight of 352.43 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 139025829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).