2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

C21H28O3 — CID 163840860

IUPAC2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC(=O)[C@@H]2C(=O)C=O
InChIInChI=1S/C21H28O3/c1-20-9-4-3-5-13(20)6-7-14-15(20)8-10-21(2)16(14)11-17(23)19(21)18(24)12-22/h5,12,14-16,19H,3-4,6-11H2,1-2H3/t14-,15+,16+,19-,20+,21+/m1/s1
InChIKeyOLWFQMRYYNOWIJ-TTYLFXKOSA-N
MW328.45 g/mol
LogP3.90
Rot. Bonds2

About 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde (PubChem CID 163840860) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
PubChem CID163840860
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC(=O)[C@@H]2C(=O)C=O
InChIInChI=1S/C21H28O3/c1-20-9-4-3-5-13(20)6-7-14-15(20)8-10-21(2)16(14)11-17(23)19(21)18(24)12-22/h5,12,14-16,19H,3-4,6-11H2,1-2H3/t14-,15+,16+,19-,20+,21+/m1/s1
InChIKeyOLWFQMRYYNOWIJ-TTYLFXKOSA-N
XLogP3.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 152652399
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
acetic acid;(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 162311791
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154216845
(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
CID 141161315
5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 67108735
5-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 56609210
ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate
CID 172702260
5-[(8S,9S,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dimethylimidazole
CID 57143058

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde (CID 163840860) is 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde is C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC(=O)[C@@H]2C(=O)C=O.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
The InChIKey is OLWFQMRYYNOWIJ-TTYLFXKOSA-N. The full InChI is InChI=1S/C21H28O3/c1-20-9-4-3-5-13(20)6-7-14-15(20)8-10-21(2)16(14)11-17(23)19(21)18(24)12-22/h5,12,14-16,19H,3-4,6-11H2,1-2H3/t14-,15+,16+,19-,20+,21+/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde?
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde has a molecular weight of 328.45 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 163840860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).