N,N-dipentyl-4-[(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]pentanamide

C43H82N4O4 — CID 126723221

IUPACN,N-dipentyl-4-[(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]pentanamide
SMILESCCCCCN(CCCCC)C(=O)CCC(C)C1CC[C@H]2C3C(OCCCN)CC4CC(OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C43H82N4O4/c1-6-8-10-24-47(25-11-9-7-2)40(48)18-15-32(3)35-16-17-36-41-37(31-39(43(35,36)5)51-28-14-23-46)42(4)20-19-34(49-26-12-21-44)29-33(42)30-38(41)50-27-13-22-45/h32-39,41H,6-31,44-46H2,1-5H3/t32?,33?,34?,35?,36-,37-,38?,39-,41?,42-,43+/m0/s1
InChIKeyOWKWVWXAOPDBCE-MJJCZAQBSA-N
MW719.15 g/mol
LogP7.69
Rot. Bonds24

About N,N-dipentyl-4-[(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]pentanamide

N,N-dipentyl-4-[(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]pentanamide (PubChem CID 126723221) has the molecular formula C43H82N4O4 and a molecular weight of 719.15 g/mol. Its IUPAC name is N,N-dipentyl-4-[(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]pentanamide.

Molecular Properties

Compound NameN,N-dipentyl-4-[(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]pentanamide
PubChem CID126723221
Molecular FormulaC43H82N4O4
Molecular Weight719.15 g/mol
Exact Mass718.63
IUPAC NameN,N-dipentyl-4-[(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]pentanamide
SMILESCCCCCN(CCCCC)C(=O)CCC(C)C1CC[C@H]2C3C(OCCCN)CC4CC(OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
InChIInChI=1S/C43H82N4O4/c1-6-8-10-24-47(25-11-9-7-2)40(48)18-15-32(3)35-16-17-36-41-37(31-39(43(35,36)5)51-28-14-23-46)42(4)20-19-34(49-26-12-21-44)29-33(42)30-38(41)50-27-13-22-45/h32-39,41H,6-31,44-46H2,1-5H3/t32?,33?,34?,35?,36-,37-,38?,39-,41?,42-,43+/m0/s1
InChIKeyOWKWVWXAOPDBCE-MJJCZAQBSA-N
XLogP7.69
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.15
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dipentyl-4-[(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]pentanamide with MolForge

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Related Compounds

N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]hexanamide
CID 118332510
N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,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]pentyl]prop-2-enamide
CID 130420681
N-octyl-4-[(3R,7R,9S,10S,12S,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]pentanamide
CID 122645809
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine
CID 166685269
N-methyl-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]pentanamide
CID 139372820
3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 155326913
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate
CID 121460308
4-[[(3R,7R,9S,12S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-(octylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butanoic acid
CID 90448118
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate
CID 121464047
hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-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]pentanoate
CID 76901707
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
(4R)-N-pentyl-4-[(3R,5S,7R,8R,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]pentan-1-amine
CID 122643918

Frequently Asked Questions

What is the IUPAC name of N,N-dipentyl-4-[(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]pentanamide?
The IUPAC name of N,N-dipentyl-4-[(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]pentanamide (CID 126723221) is N,N-dipentyl-4-[(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]pentanamide.
What is the SMILES notation for N,N-dipentyl-4-[(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]pentanamide?
The canonical SMILES for N,N-dipentyl-4-[(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]pentanamide is CCCCCN(CCCCC)C(=O)CCC(C)C1CC[C@H]2C3C(OCCCN)CC4CC(OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.
What is the InChIKey of N,N-dipentyl-4-[(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]pentanamide?
The InChIKey is OWKWVWXAOPDBCE-MJJCZAQBSA-N. The full InChI is InChI=1S/C43H82N4O4/c1-6-8-10-24-47(25-11-9-7-2)40(48)18-15-32(3)35-16-17-36-41-37(31-39(43(35,36)5)51-28-14-23-46)42(4)20-19-34(49-26-12-21-44)29-33(42)30-38(41)50-27-13-22-45/h32-39,41H,6-31,44-46H2,1-5H3/t32?,33?,34?,35?,36-,37-,38?,39-,41?,42-,43+/m0/s1.
What are the key properties of N,N-dipentyl-4-[(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]pentanamide?
N,N-dipentyl-4-[(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]pentanamide has a molecular weight of 719.15 g/mol, XLogP of 7.69, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipentyl-4-[(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]pentanamide is sourced from PubChem (CID 126723221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).