[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C24H32O5S — CID 22815660

IUPAC[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC(=S)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H32O5S/c1-13-10-18-17-7-6-15-11-16(26)8-9-22(15,3)20(17)19(27)12-23(18,4)24(13,21(30)28-5)29-14(2)25/h8-9,11,13,17-20,27H,6-7,10,12H2,1-5H3/t13-,17-,18-,19-,20+,22-,23-,24-/m0/s1
InChIKeyRLEZCVPFUWNLKF-ZPGNWPOBSA-N
MW432.58 g/mol
LogP3.79
Rot. Bonds2

About [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22815660) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22815660
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC(=S)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H32O5S/c1-13-10-18-17-7-6-15-11-16(26)8-9-22(15,3)20(17)19(27)12-23(18,4)24(13,21(30)28-5)29-14(2)25/h8-9,11,13,17-20,27H,6-7,10,12H2,1-5H3/t13-,17-,18-,19-,20+,22-,23-,24-/m0/s1
InChIKeyRLEZCVPFUWNLKF-ZPGNWPOBSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 163928197
(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 130404429
[(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88766320
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
CID 170739752
(10R,13S)-11-hydroxy-17-(2-hydroxyacetyl)-16,17-dimethoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158223991
[(16R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936682

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 22815660) is [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is COC(=S)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is RLEZCVPFUWNLKF-ZPGNWPOBSA-N. The full InChI is InChI=1S/C24H32O5S/c1-13-10-18-17-7-6-15-11-16(26)8-9-22(15,3)20(17)19(27)12-23(18,4)24(13,21(30)28-5)29-14(2)25/h8-9,11,13,17-20,27H,6-7,10,12H2,1-5H3/t13-,17-,18-,19-,20+,22-,23-,24-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 432.58 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22815660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).