methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate

C22H28O6 — CID 70467836

IUPACmethyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=C(O)C(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H28O6/c1-21-9-8-14-12(13(21)6-7-15(21)17(24)20(27)28-3)5-4-11-10-16(23)18(25)19(26)22(11,14)2/h10,12-15,23,25H,4-9H2,1-3H3/t12-,13-,14-,15+,21-,22-/m0/s1
InChIKeyQIXMNQXOJUFNCZ-YBJPIPKVSA-N
MW388.46 g/mol
LogP3.42
Rot. Bonds2

About methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate

methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate (PubChem CID 70467836) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
PubChem CID70467836
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namemethyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=C(O)C(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H28O6/c1-21-9-8-14-12(13(21)6-7-15(21)17(24)20(27)28-3)5-4-11-10-16(23)18(25)19(26)22(11,14)2/h10,12-15,23,25H,4-9H2,1-3H3/t12-,13-,14-,15+,21-,22-/m0/s1
InChIKeyQIXMNQXOJUFNCZ-YBJPIPKVSA-N
XLogP3.42
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 70400969
(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione
CID 57157889
(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67730329
4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 70365046
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate (CID 70467836) is methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate is COC(=O)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=C(O)C(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate?
The InChIKey is QIXMNQXOJUFNCZ-YBJPIPKVSA-N. The full InChI is InChI=1S/C22H28O6/c1-21-9-8-14-12(13(21)6-7-15(21)17(24)20(27)28-3)5-4-11-10-16(23)18(25)19(26)22(11,14)2/h10,12-15,23,25H,4-9H2,1-3H3/t12-,13-,14-,15+,21-,22-/m0/s1.
What are the key properties of methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate?
methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate has a molecular weight of 388.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate is sourced from PubChem (CID 70467836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).