N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine

C20H31N — CID 22844809

IUPACN-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine
SMILESC=NC[C@]12CCCC=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H31N/c1-19-11-5-7-17(19)16-9-8-15-6-3-4-12-20(15,14-21-2)18(16)10-13-19/h6,16-18H,2-5,7-14H2,1H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeySJMMKUZUGNUBDV-VYJAJWGXSA-N
MW285.47 g/mol
LogP5.41
Rot. Bonds2

About N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine

N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine (PubChem CID 22844809) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine
PubChem CID22844809
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC NameN-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine
SMILESC=NC[C@]12CCCC=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H31N/c1-19-11-5-7-17(19)16-9-8-15-6-3-4-12-20(15,14-21-2)18(16)10-13-19/h6,16-18H,2-5,7-14H2,1H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeySJMMKUZUGNUBDV-VYJAJWGXSA-N
XLogP5.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 55.41
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'}

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Related Compounds

(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(8R,9S,10S,13S,14S)-13-methyl-10-[(methylideneamino)methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22844808
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 22797426
(8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 25240059
(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 67024658
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
CID 68913225
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(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

Frequently Asked Questions

What is the IUPAC name of N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine?
The IUPAC name of N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine (CID 22844809) is N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine.
What is the SMILES notation for N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine?
The canonical SMILES for N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine is C=NC[C@]12CCCC=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12.
What is the InChIKey of N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine?
The InChIKey is SJMMKUZUGNUBDV-VYJAJWGXSA-N. The full InChI is InChI=1S/C20H31N/c1-19-11-5-7-17(19)16-9-8-15-6-3-4-12-20(15,14-21-2)18(16)10-13-19/h6,16-18H,2-5,7-14H2,1H3/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine?
N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine has a molecular weight of 285.47 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine is sourced from PubChem (CID 22844809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).