methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate

C23H32O4S — CID 57325303

IUPACmethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)C(=CC1=O)C(C(=O)CS)C[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C23H32O4S/c1-22-7-4-5-16(22)13-9-14(20(25)12-28)18-10-19(24)15(21(26)27-3)11-23(18,2)17(13)6-8-22/h10,13-17,28H,4-9,11-12H2,1-3H3/t13-,14?,15?,16-,17+,22-,23+/m0/s1
InChIKeyHYCCEKYWHSVHIL-VQFCKXHUSA-N
MW404.57 g/mol
LogP4.03
Rot. Bonds3

About methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate

methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate (PubChem CID 57325303) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate
PubChem CID57325303
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Namemethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)C(=CC1=O)C(C(=O)CS)C[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C23H32O4S/c1-22-7-4-5-16(22)13-9-14(20(25)12-28)18-10-19(24)15(21(26)27-3)11-23(18,2)17(13)6-8-22/h10,13-17,28H,4-9,11-12H2,1-3H3/t13-,14?,15?,16-,17+,22-,23+/m0/s1
InChIKeyHYCCEKYWHSVHIL-VQFCKXHUSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate?
The IUPAC name of methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate (CID 57325303) is methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate?
The canonical SMILES for methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate is COC(=O)C1C[C@@]2(C)C(=CC1=O)C(C(=O)CS)C[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate?
The InChIKey is HYCCEKYWHSVHIL-VQFCKXHUSA-N. The full InChI is InChI=1S/C23H32O4S/c1-22-7-4-5-16(22)13-9-14(20(25)12-28)18-10-19(24)15(21(26)27-3)11-23(18,2)17(13)6-8-22/h10,13-17,28H,4-9,11-12H2,1-3H3/t13-,14?,15?,16-,17+,22-,23+/m0/s1.
What are the key properties of methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate?
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate has a molecular weight of 404.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate is sourced from PubChem (CID 57325303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).