[(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

C39H76N3O3+ — CID 145190589

IUPAC[(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
SMILESCCCCCCCCNC(O)CC[C@@H](C)C1CC[C@H]2C3CC([OH+]CCCN)CC4CCCCC4(C)[C@H]3C[C@H](OCCCN)C12C
InChIInChI=1S/C39H75N3O3/c1-5-6-7-8-9-12-23-42-37(43)19-16-29(2)33-17-18-34-32-27-31(44-24-13-21-40)26-30-15-10-11-20-38(30,3)35(32)28-36(39(33,34)4)45-25-14-22-41/h29-37,42-43H,5-28,40-41H2,1-4H3/p+1/t29-,30?,31?,32?,33?,34+,35+,36+,37?,38?,39?/m1/s1
InChIKeyOLSYNXGWMKZRNY-ZUAKVSKWSA-O
MW635.06 g/mol
LogP7.31
Rot. Bonds20

About [(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

[(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 (PubChem CID 145190589) has the molecular formula C39H76N3O3+ and a molecular weight of 635.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145190589
Molecular FormulaC39H76N3O3+
Molecular Weight635.06 g/mol
Exact Mass634.59
IUPAC Name[(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
SMILESCCCCCCCCNC(O)CC[C@@H](C)C1CC[C@H]2C3CC([OH+]CCCN)CC4CCCCC4(C)[C@H]3C[C@H](OCCCN)C12C
InChIInChI=1S/C39H75N3O3/c1-5-6-7-8-9-12-23-42-37(43)19-16-29(2)33-17-18-34-32-27-31(44-24-13-21-40)26-30-15-10-11-20-38(30,3)35(32)28-36(39(33,34)4)45-25-14-22-41/h29-37,42-43H,5-28,40-41H2,1-4H3/p+1/t29-,30?,31?,32?,33?,34+,35+,36+,37?,38?,39?/m1/s1
InChIKeyOLSYNXGWMKZRNY-ZUAKVSKWSA-O
XLogP7.31
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
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
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]tridecan-1-amine
CID 126706893
N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]octan-1-amine
CID 129254458
N-[4-[(3R,5S,7R,8R,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]pentyl]undecan-1-amine
CID 121460317
4-[(3R,12S)-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]-N-methylpentan-1-amine
CID 70867879
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
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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCNC(O)CC[C@@H](C)C1CC[C@H]2C3CC([OH+]CCCN)CC4CCCCC4(C)[C@H]3C[C@H](OCCCN)C12C.
What is the InChIKey of [(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?
The InChIKey is OLSYNXGWMKZRNY-ZUAKVSKWSA-O. The full InChI is InChI=1S/C39H75N3O3/c1-5-6-7-8-9-12-23-42-37(43)19-16-29(2)33-17-18-34-32-27-31(44-24-13-21-40)26-30-15-10-11-20-38(30,3)35(32)28-36(39(33,34)4)45-25-14-22-41/h29-37,42-43H,5-28,40-41H2,1-4H3/p+1/t29-,30?,31?,32?,33?,34+,35+,36+,37?,38?,39?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 635.06 g/mol, XLogP of 7.31, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145190589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).