2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde

C22H34F3NO — CID 171642693

IUPAC2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILESC[C@]12CCC3[C@@H](CC[C@]4(N)CC(C(F)(F)F)CC[C@]34C)C1CCC2CC=O
InChIInChI=1S/C22H34F3NO/c1-19-9-7-18-16(17(19)4-3-14(19)8-12-27)6-11-21(26)13-15(22(23,24)25)5-10-20(18,21)2/h12,14-18H,3-11,13,26H2,1-2H3/t14?,15?,16-,17?,18?,19+,20+,21-/m0/s1
InChIKeyKIGSASZSSHMSII-QTNONNRBSA-N
MW385.51 g/mol
LogP5.49
Rot. Bonds2

About 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde

2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde (PubChem CID 171642693) has the molecular formula C22H34F3NO and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
PubChem CID171642693
Molecular FormulaC22H34F3NO
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Name2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILESC[C@]12CCC3[C@@H](CC[C@]4(N)CC(C(F)(F)F)CC[C@]34C)C1CCC2CC=O
InChIInChI=1S/C22H34F3NO/c1-19-9-7-18-16(17(19)4-3-14(19)8-12-27)6-11-21(26)13-15(22(23,24)25)5-10-20(18,21)2/h12,14-18H,3-11,13,26H2,1-2H3/t14?,15?,16-,17?,18?,19+,20+,21-/m0/s1
InChIKeyKIGSASZSSHMSII-QTNONNRBSA-N
XLogP5.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde with MolForge

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Related Compounds

2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 171642726
1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one
CID 171642644
2-[(5R,8S,13R)-10,13-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 171643220
1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane
CID 171642643
2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
CID 142957382
(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 144728616
2-[2-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]propanedioic acid
CID 145414556
ethane;3-ethyl-5,10,13-trimethyl-17-(2-methylprop-2-enyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 142566751
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
CID 91395456
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide
CID 163886815
(3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154349572

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
The IUPAC name of 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde (CID 171642693) is 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde.
What is the SMILES notation for 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
The canonical SMILES for 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde is C[C@]12CCC3[C@@H](CC[C@]4(N)CC(C(F)(F)F)CC[C@]34C)C1CCC2CC=O.
What is the InChIKey of 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
The InChIKey is KIGSASZSSHMSII-QTNONNRBSA-N. The full InChI is InChI=1S/C22H34F3NO/c1-19-9-7-18-16(17(19)4-3-14(19)8-12-27)6-11-21(26)13-15(22(23,24)25)5-10-20(18,21)2/h12,14-18H,3-11,13,26H2,1-2H3/t14?,15?,16-,17?,18?,19+,20+,21-/m0/s1.
What are the key properties of 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde has a molecular weight of 385.51 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S,10R,13R)-5-amino-10,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde is sourced from PubChem (CID 171642693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).