(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine

C20H31N — CID 164616404

IUPAC(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
SMILESC/N=C1\CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H31N/c1-19-12-5-4-6-14(19)7-8-15-16-9-10-18(21-3)20(16,2)13-11-17(15)19/h4,6,14-17H,5,7-13H2,1-3H3/b21-18+/t14-,15+,16+,17+,19+,20+/m1/s1
InChIKeyPBXSNHVMNNGETF-TZMFKZSQSA-N
MW285.47 g/mol
LogP5.27
Rot. Bonds

About (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine

(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine (PubChem CID 164616404) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
PubChem CID164616404
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Name(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
SMILESC/N=C1\CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H31N/c1-19-12-5-4-6-14(19)7-8-15-16-9-10-18(21-3)20(16,2)13-11-17(15)19/h4,6,14-17H,5,7-13H2,1-3H3/b21-18+/t14-,15+,16+,17+,19+,20+/m1/s1
InChIKeyPBXSNHVMNNGETF-TZMFKZSQSA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine with MolForge

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Related Compounds

(NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 139060514
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-thione
CID 57413870
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618558
(8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 134840723
(5S,8R,9S,10R,13S,14S)-13-methyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10108075
[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155886227
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine?
The IUPAC name of (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine (CID 164616404) is (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine?
The canonical SMILES for (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine is C/N=C1\CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine?
The InChIKey is PBXSNHVMNNGETF-TZMFKZSQSA-N. The full InChI is InChI=1S/C20H31N/c1-19-12-5-4-6-14(19)7-8-15-16-9-10-18(21-3)20(16,2)13-11-17(15)19/h4,6,14-17H,5,7-13H2,1-3H3/b21-18+/t14-,15+,16+,17+,19+,20+/m1/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine?
(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine has a molecular weight of 285.47 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine is sourced from PubChem (CID 164616404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).