methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate

C20H24O4 — CID 58621961

IUPACmethyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
SMILESCOC(=O)C1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1=O
InChIInChI=1S/C20H24O4/c1-20-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)17(20)10-16(18(20)22)19(23)24-2/h4,6,9,14-17,21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17?,20-/m0/s1
InChIKeyIDJSBZJWPVLTBB-GUBTULMNSA-N
MW328.41 g/mol
LogP3.22
Rot. Bonds1

About methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate

methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate (PubChem CID 58621961) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate.

Molecular Properties

Compound Namemethyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
PubChem CID58621961
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namemethyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
SMILESCOC(=O)C1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1=O
InChIInChI=1S/C20H24O4/c1-20-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)17(20)10-16(18(20)22)19(23)24-2/h4,6,9,14-17,21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17?,20-/m0/s1
InChIKeyIDJSBZJWPVLTBB-GUBTULMNSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-2-oxoacetate
CID 90930207
methyl (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 91156967
2-[(8R,9S,13S,14S,16R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-methylacetamide
CID 11244755
N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
CID 53322480
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
(8R,9S,13S,14S,17S)-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11209591
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296

Frequently Asked Questions

What is the IUPAC name of methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
The IUPAC name of methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate (CID 58621961) is methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate.
What is the SMILES notation for methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
The canonical SMILES for methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate is COC(=O)C1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1=O.
What is the InChIKey of methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
The InChIKey is IDJSBZJWPVLTBB-GUBTULMNSA-N. The full InChI is InChI=1S/C20H24O4/c1-20-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)17(20)10-16(18(20)22)19(23)24-2/h4,6,9,14-17,21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17?,20-/m0/s1.
What are the key properties of methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate?
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate is sourced from PubChem (CID 58621961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).