methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate

C22H32O3 — CID 67931064

IUPACmethyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCOC(=O)C1C[C@H]2[C@@H]3CC=C4CC(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C22H32O3/c1-13-7-9-21(2)14(11-13)5-6-15-17(21)8-10-22(3)18(15)12-16(19(22)23)20(24)25-4/h5,13,15-18H,6-12H2,1-4H3/t13?,15-,16?,17-,18+,21+,22+/m1/s1
InChIKeyVDTAHZLFPTYWLC-CUTCINIQSA-N
MW344.50 g/mol
LogP4.55
Rot. Bonds1

About methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate

methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate (PubChem CID 67931064) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
PubChem CID67931064
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCOC(=O)C1C[C@H]2[C@@H]3CC=C4CC(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C22H32O3/c1-13-7-9-21(2)14(11-13)5-6-15-17(21)8-10-22(3)18(15)12-16(19(22)23)20(24)25-4/h5,13,15-18H,6-12H2,1-4H3/t13?,15-,16?,17-,18+,21+,22+/m1/s1
InChIKeyVDTAHZLFPTYWLC-CUTCINIQSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
N-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 157053983
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 54023904
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
CID 59576725
methyl (3R,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124899254
methyl (3S,8R,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 929098
3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 153335344
methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118697122

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate?
The IUPAC name of methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate (CID 67931064) is methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate.
What is the SMILES notation for methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate?
The canonical SMILES for methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate is COC(=O)C1C[C@H]2[C@@H]3CC=C4CC(C)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O.
What is the InChIKey of methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate?
The InChIKey is VDTAHZLFPTYWLC-CUTCINIQSA-N. The full InChI is InChI=1S/C22H32O3/c1-13-7-9-21(2)14(11-13)5-6-15-17(21)8-10-22(3)18(15)12-16(19(22)23)20(24)25-4/h5,13,15-18H,6-12H2,1-4H3/t13?,15-,16?,17-,18+,21+,22+/m1/s1.
What are the key properties of methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate?
methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate is sourced from PubChem (CID 67931064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).