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

C32H58N2O5S — CID 141239566

IUPAC1-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
SMILESC[C@H](CCC(=O)NCCCC(C)(C)C(O)C(N)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H58N2O5S/c1-21(10-15-27(35)34-20-8-17-30(2,3)28(36)29(33)40(37,38)39)24-13-14-25-23-12-11-22-9-6-7-18-31(22,4)26(23)16-19-32(24,25)5/h21-26,28-29,36H,6-20,33H2,1-5H3,(H,34,35)(H,37,38,39)/t21-,22?,23+,24-,25+,26+,28?,29?,31+,32-/m1/s1
InChIKeyYBGJQRRYVIYRHD-LWGMKZLVSA-N
MW582.89 g/mol
LogP5.91
Rot. Bonds11

About 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

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 (PubChem CID 141239566) has the molecular formula C32H58N2O5S and a molecular weight of 582.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID141239566
Molecular FormulaC32H58N2O5S
Molecular Weight582.89 g/mol
Exact Mass582.41
IUPAC Name1-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
SMILESC[C@H](CCC(=O)NCCCC(C)(C)C(O)C(N)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H58N2O5S/c1-21(10-15-27(35)34-20-8-17-30(2,3)28(36)29(33)40(37,38)39)24-13-14-25-23-12-11-22-9-6-7-18-31(22,4)26(23)16-19-32(24,25)5/h21-26,28-29,36H,6-20,33H2,1-5H3,(H,34,35)(H,37,38,39)/t21-,22?,23+,24-,25+,26+,28?,29?,31+,32-/m1/s1
InChIKeyYBGJQRRYVIYRHD-LWGMKZLVSA-N
XLogP5.91
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
(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
(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]-N-hydroxypentanamide
CID 22874801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)NCCCC(C)(C)C(O)C(N)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is YBGJQRRYVIYRHD-LWGMKZLVSA-N. The full InChI is InChI=1S/C32H58N2O5S/c1-21(10-15-27(35)34-20-8-17-30(2,3)28(36)29(33)40(37,38)39)24-13-14-25-23-12-11-22-9-6-7-18-31(22,4)26(23)16-19-32(24,25)5/h21-26,28-29,36H,6-20,33H2,1-5H3,(H,34,35)(H,37,38,39)/t21-,22?,23+,24-,25+,26+,28?,29?,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 582.89 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141239566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).