N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine

C25H39N — CID 175788549

IUPACN-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine
SMILESCC(C)CC/N=C/C[C@@]12C=CC[C@H]1[C@@H]1CC=C3CCCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H39N/c1-19(2)12-17-26-18-16-25-14-6-8-23(25)21-10-9-20-7-4-5-13-24(20,3)22(21)11-15-25/h6,9,14,18-19,21-23H,4-5,7-8,10-13,15-17H2,1-3H3/b26-18+/t21-,22+,23+,24+,25+/m1/s1
InChIKeySTOJSBPKZNGXGQ-SHNUVHQVSA-N
MW353.59 g/mol
LogP6.99
Rot. Bonds5

About N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine

N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine (PubChem CID 175788549) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine
PubChem CID175788549
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC NameN-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine
SMILESCC(C)CC/N=C/C[C@@]12C=CC[C@H]1[C@@H]1CC=C3CCCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H39N/c1-19(2)12-17-26-18-16-25-14-6-8-23(25)21-10-9-20-7-4-5-13-24(20,3)22(21)11-15-25/h6,9,14,18-19,21-23H,4-5,7-8,10-13,15-17H2,1-3H3/b26-18+/t21-,22+,23+,24+,25+/m1/s1
InChIKeySTOJSBPKZNGXGQ-SHNUVHQVSA-N
XLogP6.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine?
The IUPAC name of N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine (CID 175788549) is N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine.
What is the SMILES notation for N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine?
The canonical SMILES for N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine is CC(C)CC/N=C/C[C@@]12C=CC[C@H]1[C@@H]1CC=C3CCCC[C@]3(C)[C@H]1CC2.
What is the InChIKey of N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine?
The InChIKey is STOJSBPKZNGXGQ-SHNUVHQVSA-N. The full InChI is InChI=1S/C25H39N/c1-19(2)12-17-26-18-16-25-14-6-8-23(25)21-10-9-20-7-4-5-13-24(20,3)22(21)11-15-25/h6,9,14,18-19,21-23H,4-5,7-8,10-13,15-17H2,1-3H3/b26-18+/t21-,22+,23+,24+,25+/m1/s1.
What are the key properties of N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine?
N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine has a molecular weight of 353.59 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[(8S,9S,10R,13S,14S)-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanimine is sourced from PubChem (CID 175788549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).