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

C32H61N2O4S+ — CID 87726784

IUPAC3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESCCC[C@@H](C)[C@H]1CCC2C3CCC4CC(NCCC[N+](C)(C)CCC(O)S(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H60N2O4S/c1-7-9-23(2)27-12-13-28-26-11-10-24-22-25(14-17-31(24,3)29(26)15-18-32(27,28)4)33-19-8-20-34(5,6)21-16-30(35)39(36,37)38/h23-30,33,35H,7-22H2,1-6H3/p+1/t23-,24?,25?,26?,27-,28?,29?,30?,31+,32-/m1/s1
InChIKeyBYWCGLWCGIBGTL-JPGWHJKVSA-O
MW569.92 g/mol
LogP6.10
Rot. Bonds12

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

3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 87726784) has the molecular formula C32H61N2O4S+ and a molecular weight of 569.92 g/mol. Its IUPAC name is 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID87726784
Molecular FormulaC32H61N2O4S+
Molecular Weight569.92 g/mol
Exact Mass569.43
IUPAC Name3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESCCC[C@@H](C)[C@H]1CCC2C3CCC4CC(NCCC[N+](C)(C)CCC(O)S(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H60N2O4S/c1-7-9-23(2)27-12-13-28-26-11-10-24-22-25(14-17-31(24,3)29(26)15-18-32(27,28)4)33-19-8-20-34(5,6)21-16-30(35)39(36,37)38/h23-30,33,35H,7-22H2,1-6H3/p+1/t23-,24?,25?,26?,27-,28?,29?,30?,31+,32-/m1/s1
InChIKeyBYWCGLWCGIBGTL-JPGWHJKVSA-O
XLogP6.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.92
LogP ≤ 56.10
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-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium with MolForge

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Related Compounds

(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-sulfosulfanylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 22212755
(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 22212756
(2S)-2-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-hydroxypropanoic acid
CID 91531084
(3S,5R,10S,12S,13R)-3-[4-[4-(ethylamino)butylamino]butylamino]-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 169258855
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
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 10231762
(4R)-4-[(3S,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-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-propan-2-ylpentanamide
CID 163675704
(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-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-propan-2-ylpentanamide
CID 134356144
(2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 56669917
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 56666505

Frequently Asked Questions

What is the IUPAC name of 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium (CID 87726784) is 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium is CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(NCCC[N+](C)(C)CCC(O)S(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is BYWCGLWCGIBGTL-JPGWHJKVSA-O. The full InChI is InChI=1S/C32H60N2O4S/c1-7-9-23(2)27-12-13-28-26-11-10-24-22-25(14-17-31(24,3)29(26)15-18-32(27,28)4)33-19-8-20-34(5,6)21-16-30(35)39(36,37)38/h23-30,33,35H,7-22H2,1-6H3/p+1/t23-,24?,25?,26?,27-,28?,29?,30?,31+,32-/m1/s1.
What are the key properties of 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 569.92 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 87726784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).