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

C32H59N2O4S+ — CID 129448953

IUPAC3-[[(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
SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C32H58N2O4S/c1-24(11-16-30(35)33-20-8-21-34(4,5)22-9-23-39(36,37)38)27-14-15-28-26-13-12-25-10-6-7-18-31(25,2)29(26)17-19-32(27,28)3/h24-29H,6-23H2,1-5H3,(H-,33,35,36,37,38)/p+1/t24-,25+,26+,27-,28-,29-,31+,32-/m1/s1
InChIKeyUKZDKXJIYJZHHP-PHACNTSUSA-O
MW567.90 g/mol
LogP6.31
Rot. Bonds12

About 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

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 (PubChem CID 129448953) has the molecular formula C32H59N2O4S+ and a molecular weight of 567.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID129448953
Molecular FormulaC32H59N2O4S+
Molecular Weight567.90 g/mol
Exact Mass567.42
IUPAC Name3-[[(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
SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C32H58N2O4S/c1-24(11-16-30(35)33-20-8-21-34(4,5)22-9-23-39(36,37)38)27-14-15-28-26-13-12-25-10-6-7-18-31(25,2)29(26)17-19-32(27,28)3/h24-29H,6-23H2,1-5H3,(H-,33,35,36,37,38)/p+1/t24-,25+,26+,27-,28-,29-,31+,32-/m1/s1
InChIKeyUKZDKXJIYJZHHP-PHACNTSUSA-O
XLogP6.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(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 with MolForge

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Related Compounds

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
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-[[(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
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
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
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
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
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
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-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]ethanesulfonic acid
CID 124914663
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is UKZDKXJIYJZHHP-PHACNTSUSA-O. The full InChI is InChI=1S/C32H58N2O4S/c1-24(11-16-30(35)33-20-8-21-34(4,5)22-9-23-39(36,37)38)27-14-15-28-26-13-12-25-10-6-7-18-31(25,2)29(26)17-19-32(27,28)3/h24-29H,6-23H2,1-5H3,(H-,33,35,36,37,38)/p+1/t24-,25+,26+,27-,28-,29-,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.90 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129448953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).