(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C18H26O — CID 57349361

IUPAC(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@H]43)[C@@H]1C=CC2=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/h8-9,12-16H,2-7,10-11H2,1H3/t12?,13-,14+,15+,16-,18-/m0/s1
InChIKeyHVFBTBBENYOYMU-YFRXESGTSA-N
MW258.40 g/mol
LogP4.37
Rot. Bonds

About (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 57349361) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID57349361
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@H]43)[C@@H]1C=CC2=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/h8-9,12-16H,2-7,10-11H2,1H3/t12?,13-,14+,15+,16-,18-/m0/s1
InChIKeyHVFBTBBENYOYMU-YFRXESGTSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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CID 154694612
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171642753
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
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(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
(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
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 57349361) is (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@H]43)[C@@H]1C=CC2=O.
What is the InChIKey of (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is HVFBTBBENYOYMU-YFRXESGTSA-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/h8-9,12-16H,2-7,10-11H2,1H3/t12?,13-,14+,15+,16-,18-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 258.40 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57349361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).