[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate

C25H33NO8S — CID 87596452

IUPAC[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate
SMILESC[C@@]12C(=CC(=O)C=C1OC(=O)CC(S)C(N)=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C25H33NO8S/c1-23-10-16(29)21-14(15(23)5-6-25(23,33)18(30)11-27)4-3-12-7-13(28)8-19(24(12,21)2)34-20(31)9-17(35)22(26)32/h7-8,14-17,21,27,29,33,35H,3-6,9-11H2,1-2H3,(H2,26,32)/t14-,15-,16-,17?,21+,23-,24+,25-/m0/s1
InChIKeyAAQVRYVZMDFTOV-YZFVISIASA-N
MW507.61 g/mol
LogP0.60
Rot. Bonds6

About [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate

[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate (PubChem CID 87596452) has the molecular formula C25H33NO8S and a molecular weight of 507.61 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate
PubChem CID87596452
Molecular FormulaC25H33NO8S
Molecular Weight507.61 g/mol
Exact Mass507.19
IUPAC Name[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate
SMILESC[C@@]12C(=CC(=O)C=C1OC(=O)CC(S)C(N)=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C25H33NO8S/c1-23-10-16(29)21-14(15(23)5-6-25(23,33)18(30)11-27)4-3-12-7-13(28)8-19(24(12,21)2)34-20(31)9-17(35)22(26)32/h7-8,14-17,21,27,29,33,35H,3-6,9-11H2,1-2H3,(H2,26,32)/t14-,15-,16-,17?,21+,23-,24+,25-/m0/s1
InChIKeyAAQVRYVZMDFTOV-YZFVISIASA-N
XLogP0.60
TPSA164.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate with MolForge

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Related Compounds

[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 2,2-difluoroacetate
CID 163359980
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hexadecanoate
CID 70145538
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]acetamide
CID 142668307
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 174646733
sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride
CID 174107663
(8S,9S,10R,13S,14S,17R)-1-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18653349
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]phosphonic acid
CID 174978852
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetate
CID 142700996
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57304214
4-[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 22827681
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate (CID 87596452) is [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate is C[C@@]12C(=CC(=O)C=C1OC(=O)CC(S)C(N)=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate?
The InChIKey is AAQVRYVZMDFTOV-YZFVISIASA-N. The full InChI is InChI=1S/C25H33NO8S/c1-23-10-16(29)21-14(15(23)5-6-25(23,33)18(30)11-27)4-3-12-7-13(28)8-19(24(12,21)2)34-20(31)9-17(35)22(26)32/h7-8,14-17,21,27,29,33,35H,3-6,9-11H2,1-2H3,(H2,26,32)/t14-,15-,16-,17?,21+,23-,24+,25-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate?
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate has a molecular weight of 507.61 g/mol, XLogP of 0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 4-amino-4-oxo-3-sulfanylbutanoate is sourced from PubChem (CID 87596452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).