3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium

C32H59N2O5S+ — CID 57005456

IUPAC3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium
SMILESCC(O)C([N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C)S(=O)(=O)O
InChIInChI=1S/C32H58N2O5S/c1-22(11-16-29(36)33-20-9-21-34(5,6)30(23(2)35)40(37,38)39)26-14-15-27-25-13-12-24-10-7-8-18-31(24,3)28(25)17-19-32(26,27)4/h22-28,30,35H,7-21H2,1-6H3,(H-,33,36,37,38,39)/p+1/t22-,23?,24?,25?,26-,27?,28?,30?,31+,32-/m1/s1
InChIKeyGLAQLYOFEIRWAI-CAGHAEBOSA-O
MW583.90 g/mol
LogP5.63
Rot. Bonds11

About 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium

3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium (PubChem CID 57005456) has the molecular formula C32H59N2O5S+ and a molecular weight of 583.90 g/mol. Its IUPAC name is 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium
PubChem CID57005456
Molecular FormulaC32H59N2O5S+
Molecular Weight583.90 g/mol
Exact Mass583.41
IUPAC Name3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium
SMILESCC(O)C([N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C)S(=O)(=O)O
InChIInChI=1S/C32H58N2O5S/c1-22(11-16-29(36)33-20-9-21-34(5,6)30(23(2)35)40(37,38)39)26-14-15-27-25-13-12-24-10-7-8-18-31(24,3)28(25)17-19-32(26,27)4/h22-28,30,35H,7-21H2,1-6H3,(H-,33,36,37,38,39)/p+1/t22-,23?,24?,25?,26-,27?,28?,30?,31+,32-/m1/s1
InChIKeyGLAQLYOFEIRWAI-CAGHAEBOSA-O
XLogP5.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium with MolForge

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Related Compounds

3-[[(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 129448953
3-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 11599565
bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate
CID 18654664
3-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 10188071
4-[(8R,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]-N-propylpentanamide
CID 145157664
1-amino-6-[[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-hydroxy-3,3-dimethylhexane-1-sulfonic acid
CID 141239566
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286
benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium
CID 121365792
N-[4-[(8R,9S,10S,13R,14S,17R)-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]icosanamide
CID 174916795
4-[(5S,8R,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]-N-ethylpentanamide;methanol
CID 145157647
(4R)-N-[5-(dimethylamino)-3-methylpentyl]-4-[(10S,13R,17R)-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 121365802
(4R)-4-[(5S,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]-N-methylpentanamide
CID 134331009

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium?
The IUPAC name of 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium (CID 57005456) is 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium.
What is the SMILES notation for 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium?
The canonical SMILES for 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium is CC(O)C([N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C)S(=O)(=O)O.
What is the InChIKey of 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium?
The InChIKey is GLAQLYOFEIRWAI-CAGHAEBOSA-O. The full InChI is InChI=1S/C32H58N2O5S/c1-22(11-16-29(36)33-20-9-21-34(5,6)30(23(2)35)40(37,38)39)26-14-15-27-25-13-12-24-10-7-8-18-31(24,3)28(25)17-19-32(26,27)4/h22-28,30,35H,7-21H2,1-6H3,(H-,33,36,37,38,39)/p+1/t22-,23?,24?,25?,26-,27?,28?,30?,31+,32-/m1/s1.
What are the key properties of 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium?
3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium has a molecular weight of 583.90 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 57005456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).