1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine

C21H27N — CID 154171771

IUPAC1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine
SMILES[H]/N=C(\C)C1=CC=C2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27N/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h7-10,19,22H,4-6,11-13H2,1-3H3/b22-14+/t19-,20-,21+/m0/s1
InChIKeyZLEDNZGWCMXLFG-TXZTWANPSA-N
MW293.45 g/mol
LogP5.76
Rot. Bonds1

About 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine

1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine (PubChem CID 154171771) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine.

Molecular Properties

Compound Name1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine
PubChem CID154171771
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine
SMILES[H]/N=C(\C)C1=CC=C2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27N/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h7-10,19,22H,4-6,11-13H2,1-3H3/b22-14+/t19-,20-,21+/m0/s1
InChIKeyZLEDNZGWCMXLFG-TXZTWANPSA-N
XLogP5.76
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E,7R)-7-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2,2-dimethyloct-4-en-3-imine
CID 143315952
(10R,13S)-16-fluoro-6,10,13-trimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 144320181
3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587061
3-(Cyclohexen-1-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587129
4a,5-Dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587135
4a,5-Dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587147
(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 68390734
(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
CID 70587683
(9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-imine
CID 90783184
(4aR)-4a-methyl-5,6-di(propan-2-yl)-1,3,4,5,6,7-hexahydronaphthalen-2-imine
CID 117613139
(4aR)-4a-methyl-5,6-di(propan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117613140
(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6-dihydronaphthalen-2-imine
CID 117613142

Frequently Asked Questions

What is the IUPAC name of 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine?
The IUPAC name of 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine (CID 154171771) is 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine.
What is the SMILES notation for 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine?
The canonical SMILES for 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine is [H]/N=C(\C)C1=CC=C2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine?
The InChIKey is ZLEDNZGWCMXLFG-TXZTWANPSA-N. The full InChI is InChI=1S/C21H27N/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h7-10,19,22H,4-6,11-13H2,1-3H3/b22-14+/t19-,20-,21+/m0/s1.
What are the key properties of 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine?
1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine has a molecular weight of 293.45 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine is sourced from PubChem (CID 154171771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).