methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C20H30O4 — CID 90350198

IUPACmethyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC2[C@H]1CC[C@@H]1[C@@H]2CCC2CC(O)CC[C@]21C
InChIInChI=1S/C20H30O4/c1-20-8-7-12(21)9-11(20)3-4-13-15-10-17(22)18(19(23)24-2)14(15)5-6-16(13)20/h11-16,18,21H,3-10H2,1-2H3/t11?,12?,13-,14-,15?,16-,18+,20-/m1/s1
InChIKeyQGKIABZLQWZWQP-BNMBQBEFSA-N
MW334.46 g/mol
LogP2.97
Rot. Bonds1

About methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 90350198) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID90350198
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC2[C@H]1CC[C@@H]1[C@@H]2CCC2CC(O)CC[C@]21C
InChIInChI=1S/C20H30O4/c1-20-8-7-12(21)9-11(20)3-4-13-15-10-17(22)18(19(23)24-2)14(15)5-6-16(13)20/h11-16,18,21H,3-10H2,1-2H3/t11?,12?,13-,14-,15?,16-,18+,20-/m1/s1
InChIKeyQGKIABZLQWZWQP-BNMBQBEFSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102179681
methyl (2S)-2-[(3R,5R,8S,9S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125031592
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 90350198) is methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@@H]1C(=O)CC2[C@H]1CC[C@@H]1[C@@H]2CCC2CC(O)CC[C@]21C.
What is the InChIKey of methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is QGKIABZLQWZWQP-BNMBQBEFSA-N. The full InChI is InChI=1S/C20H30O4/c1-20-8-7-12(21)9-11(20)3-4-13-15-10-17(22)18(19(23)24-2)14(15)5-6-16(13)20/h11-16,18,21H,3-10H2,1-2H3/t11?,12?,13-,14-,15?,16-,18+,20-/m1/s1.
What are the key properties of methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 90350198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).