5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid

C30H45NO6S2 — CID 166678254

IUPAC5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid
SMILESCC[C@H](NC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C30H45NO6S2/c1-5-23(25-8-9-27(38-25)39(35,36)37)31-26(34)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(32)15-18(29)16-24(28)33/h8-9,17-18,20-24,28,33H,5-7,10-16H2,1-4H3,(H,31,34)(H,35,36,37)/t17-,18+,20-,21+,22+,23+,24-,28+,29+,30-/m1/s1
InChIKeyLJLLYURNOCCQJA-LXYLSTNVSA-N
MW579.83 g/mol
LogP5.79
Rot. Bonds7

About 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid

5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid (PubChem CID 166678254) has the molecular formula C30H45NO6S2 and a molecular weight of 579.83 g/mol. Its IUPAC name is 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid
PubChem CID166678254
Molecular FormulaC30H45NO6S2
Molecular Weight579.83 g/mol
Exact Mass579.27
IUPAC Name5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid
SMILESCC[C@H](NC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C30H45NO6S2/c1-5-23(25-8-9-27(38-25)39(35,36)37)31-26(34)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(32)15-18(29)16-24(28)33/h8-9,17-18,20-24,28,33H,5-7,10-16H2,1-4H3,(H,31,34)(H,35,36,37)/t17-,18+,20-,21+,22+,23+,24-,28+,29+,30-/m1/s1
InChIKeyLJLLYURNOCCQJA-LXYLSTNVSA-N
XLogP5.79
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid with MolForge

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Related Compounds

5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid
CID 170270780
5-[1-[3-[(7R,9S,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]thiophene-2-sulfonic acid
CID 166678248
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] hydrogen sulfate
CID 166678069
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 166677842
(3R)-N-[1-(5-bromothiophen-2-yl)propyl]-3-[(7R,9S,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677939
(3R)-N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 170270681
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide
CID 170270655
(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 170271088
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284285
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid?
The IUPAC name of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid (CID 166678254) is 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid.
What is the SMILES notation for 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid?
The canonical SMILES for 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid is CC[C@H](NC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(S(=O)(=O)O)s1.
What is the InChIKey of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid?
The InChIKey is LJLLYURNOCCQJA-LXYLSTNVSA-N. The full InChI is InChI=1S/C30H45NO6S2/c1-5-23(25-8-9-27(38-25)39(35,36)37)31-26(34)14-17(2)20-6-7-21-28-22(11-13-30(20,21)4)29(3)12-10-19(32)15-18(29)16-24(28)33/h8-9,17-18,20-24,28,33H,5-7,10-16H2,1-4H3,(H,31,34)(H,35,36,37)/t17-,18+,20-,21+,22+,23+,24-,28+,29+,30-/m1/s1.
What are the key properties of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid?
5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid has a molecular weight of 579.83 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]propyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 166678254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).