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

C25H32O5 — CID 91156967

IUPACmethyl (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
SMILESCOC(=O)C1C[C@H]2[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C25H32O5/c1-25-11-10-18-17-9-7-16(30-22-5-3-4-12-29-22)13-15(17)6-8-19(18)21(25)14-20(23(25)26)24(27)28-2/h7,9,13,18-22H,3-6,8,10-12,14H2,1-2H3/t18-,19-,20?,21+,22?,25+/m1/s1
InChIKeyIDMIGPLQFSBXDN-FQQVSXQISA-N
MW412.53 g/mol
LogP4.42
Rot. Bonds3

About 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

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 (PubChem CID 91156967) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91156967
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl (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
SMILESCOC(=O)C1C[C@H]2[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C25H32O5/c1-25-11-10-18-17-9-7-16(30-22-5-3-4-12-29-22)13-15(17)6-8-19(18)21(25)14-20(23(25)26)24(27)28-2/h7,9,13,18-22H,3-6,8,10-12,14H2,1-2H3/t18-,19-,20?,21+,22?,25+/m1/s1
InChIKeyIDMIGPLQFSBXDN-FQQVSXQISA-N
XLogP4.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
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
methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 10370065
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 20638729
2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 10744192
[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 10093577
[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
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
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294
3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 14626803
(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 15307277
4-[(13S,15R,17S)-17-hydroxy-13-methyl-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 126714193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C[C@H]2[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is IDMIGPLQFSBXDN-FQQVSXQISA-N. The full InChI is InChI=1S/C25H32O5/c1-25-11-10-18-17-9-7-16(30-22-5-3-4-12-29-22)13-15(17)6-8-19(18)21(25)14-20(23(25)26)24(27)28-2/h7,9,13,18-22H,3-6,8,10-12,14H2,1-2H3/t18-,19-,20?,21+,22?,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 412.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91156967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).