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

C21H28O3 — CID 125028647

IUPACmethyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H28O3/c1-20-10-5-4-6-13(20)12-17(22)18-14-7-8-16(19(23)24-3)21(14,2)11-9-15(18)20/h4,6,12,14-16,18H,5,7-11H2,1-3H3/t14-,15-,16+,18-,20-,21+/m1/s1
InChIKeyNYAVTQHXZMLSRY-PJPRDRFHSA-N
MW328.45 g/mol
LogP4.08
Rot. Bonds1

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

methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 125028647) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID125028647
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H28O3/c1-20-10-5-4-6-13(20)12-17(22)18-14-7-8-16(19(23)24-3)21(14,2)11-9-15(18)20/h4,6,12,14-16,18H,5,7-11H2,1-3H3/t14-,15-,16+,18-,20-,21+/m1/s1
InChIKeyNYAVTQHXZMLSRY-PJPRDRFHSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-4,7-dioxo-1,2,3,3a,3b,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 54122168
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 163080418
(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 162957250
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 540131
[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339357
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(3S,10R,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427463
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 85101490
17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one;sulfuric acid
CID 69348453

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 125028647) is methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is NYAVTQHXZMLSRY-PJPRDRFHSA-N. The full InChI is InChI=1S/C21H28O3/c1-20-10-5-4-6-13(20)12-17(22)18-14-7-8-16(19(23)24-3)21(14,2)11-9-15(18)20/h4,6,12,14-16,18H,5,7-11H2,1-3H3/t14-,15-,16+,18-,20-,21+/m1/s1.
What are the key properties of methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 125028647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).