(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C18H26O — CID 67724793

IUPAC(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3[C@H]4CCCC[C@@H]4CC[C@H]3C1=CCC2=O
InChIInChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h8,12-15H,2-7,9-11H2,1H3/t12-,13+,14-,15-,18+/m1/s1
InChIKeyDDSOHWWGZUEJAF-VTWRMFPLSA-N
MW258.40 g/mol
LogP4.52
Rot. Bonds

About (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 67724793) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID67724793
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3[C@H]4CCCC[C@@H]4CC[C@H]3C1=CCC2=O
InChIInChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h8,12-15H,2-7,9-11H2,1H3/t12-,13+,14-,15-,18+/m1/s1
InChIKeyDDSOHWWGZUEJAF-VTWRMFPLSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 67724793) is (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3[C@H]4CCCC[C@@H]4CC[C@H]3C1=CCC2=O.
What is the InChIKey of (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DDSOHWWGZUEJAF-VTWRMFPLSA-N. The full InChI is InChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h8,12-15H,2-7,9-11H2,1H3/t12-,13+,14-,15-,18+/m1/s1.
What are the key properties of (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 258.40 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9R,10S,13S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 67724793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).