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

C31H58N2O — CID 143658958

IUPACN-[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
SMILESCCCCCNCCCCC1CCC2C3CCC4CCCC[C@]4(C)C3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C31H58N2O/c1-4-5-9-20-33-21-10-7-13-25-15-17-27-26-16-14-24-12-6-8-18-30(24,2)28(26)23-29(31(25,27)3)34-22-11-19-32/h24-29,33H,4-23,32H2,1-3H3/t24?,25?,26?,27?,28?,29-,30-,31+/m0/s1
InChIKeyPZNWKDSFBBLVDC-YUHWSCCYSA-N
MW474.82 g/mol
LogP7.33
Rot. Bonds13

About 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

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 (PubChem CID 143658958) has the molecular formula C31H58N2O and a molecular weight of 474.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143658958
Molecular FormulaC31H58N2O
Molecular Weight474.82 g/mol
Exact Mass474.45
IUPAC NameN-[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
SMILESCCCCCNCCCCC1CCC2C3CCC4CCCC[C@]4(C)C3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C31H58N2O/c1-4-5-9-20-33-21-10-7-13-25-15-17-27-26-16-14-24-12-6-8-18-30(24,2)28(26)23-29(31(25,27)3)34-22-11-19-32/h24-29,33H,4-23,32H2,1-3H3/t24?,25?,26?,27?,28?,29-,30-,31+/m0/s1
InChIKeyPZNWKDSFBBLVDC-YUHWSCCYSA-N
XLogP7.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(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]octan-1-amine
CID 139372831
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
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
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
N-[(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,12-bis(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]pentyl]octan-1-amine
CID 90448217
N-[4-[(3R,12S,13R)-3,12-bis(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]pentyl]octan-1-amine
CID 71172732
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
[(1S,12S,17S)-17-(3-aminopropoxy)-15-[(2R)-5-hydroxy-5-(octylamino)pentan-2-yl]-2,16-dimethyl-9-tetracyclo[9.7.0.02,7.012,16]octadecanyl]-(3-aminopropyl)oxidanium
CID 145190589
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
N-[4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(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]pentyl]octan-1-amine
CID 162040280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCNCCCCC1CCC2C3CCC4CCCC[C@]4(C)C3C[C@H](OCCCN)[C@]12C.
What is the InChIKey of 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?
The InChIKey is PZNWKDSFBBLVDC-YUHWSCCYSA-N. The full InChI is InChI=1S/C31H58N2O/c1-4-5-9-20-33-21-10-7-13-25-15-17-27-26-16-14-24-12-6-8-18-30(24,2)28(26)23-29(31(25,27)3)34-22-11-19-32/h24-29,33H,4-23,32H2,1-3H3/t24?,25?,26?,27?,28?,29-,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.82 g/mol, XLogP of 7.33, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143658958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).