tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine

C44H92N4O3 — CID 145061843

IUPACtris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C.NCCCO.NCCCO.NCCCO
InChIInChI=1S/C35H65N.3C3H9NO/c1-4-5-6-7-8-9-10-11-12-16-27-36-28-17-14-19-30-21-23-32-31-22-20-29-18-13-15-25-34(29,2)33(31)24-26-35(30,32)3;3*4-2-1-3-5/h29-33,36H,4-28H2,1-3H3;3*5H,1-4H2
InChIKeyDAOLHCOECYLOPM-UHFFFAOYSA-N
MW725.24 g/mol
LogP8.70
Rot. Bonds22

About tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine

tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine (PubChem CID 145061843) has the molecular formula C44H92N4O3 and a molecular weight of 725.24 g/mol. Its IUPAC name is tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine.

Molecular Properties

Compound Nametris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine
PubChem CID145061843
Molecular FormulaC44H92N4O3
Molecular Weight725.24 g/mol
Exact Mass724.72
IUPAC Nametris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C.NCCCO.NCCCO.NCCCO
InChIInChI=1S/C35H65N.3C3H9NO/c1-4-5-6-7-8-9-10-11-12-16-27-36-28-17-14-19-30-21-23-32-31-22-20-29-18-13-15-25-34(29,2)33(31)24-26-35(30,32)3;3*4-2-1-3-5/h29-33,36H,4-28H2,1-3H3;3*5H,1-4H2
InChIKeyDAOLHCOECYLOPM-UHFFFAOYSA-N
XLogP8.70
TPSA150.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.24
LogP ≤ 58.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
CID 143658974
N'-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]propane-1,3-diamine
CID 142116099
3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane
CID 145022139
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane
CID 144717367
4-[(5S,8S,10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-nonadecylbutanamide
CID 146539574
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
N-[4-[(10S,12S,13R)-12-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pentan-1-amine
CID 143658958
3-[4-[(8S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1-ethyl-1-propylurea
CID 145177919
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290

Frequently Asked Questions

What is the IUPAC name of tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine?
The IUPAC name of tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine (CID 145061843) is tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine.
What is the SMILES notation for tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine?
The canonical SMILES for tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine is CCCCCCCCCCCCNCCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C.NCCCO.NCCCO.NCCCO.
What is the InChIKey of tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine?
The InChIKey is DAOLHCOECYLOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N.3C3H9NO/c1-4-5-6-7-8-9-10-11-12-16-27-36-28-17-14-19-30-21-23-32-31-22-20-29-18-13-15-25-34(29,2)33(31)24-26-35(30,32)3;3*4-2-1-3-5/h29-33,36H,4-28H2,1-3H3;3*5H,1-4H2.
What are the key properties of tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine?
tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine has a molecular weight of 725.24 g/mol, XLogP of 8.70, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-aminopropan-1-ol);N-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]dodecan-1-amine is sourced from PubChem (CID 145061843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).