(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C22H30O — CID 174178247

IUPAC(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@]1(C)CC[C@H]2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIInChI=1S/C22H30O/c1-14(2)21(3)12-10-20-19-7-5-15-13-16(23)6-8-17(15)18(19)9-11-22(20,21)4/h9,11,13-14,19-20H,5-8,10,12H2,1-4H3/t19?,20-,21+,22-/m0/s1
InChIKeyJJUUGTBPQARUOI-KBRMVUAJSA-N
MW310.48 g/mol
LogP5.63
Rot. Bonds1

About (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 174178247) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID174178247
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@]1(C)CC[C@H]2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIInChI=1S/C22H30O/c1-14(2)21(3)12-10-20-19-7-5-15-13-16(23)6-8-17(15)18(19)9-11-22(20,21)4/h9,11,13-14,19-20H,5-8,10,12H2,1-4H3/t19?,20-,21+,22-/m0/s1
InChIKeyJJUUGTBPQARUOI-KBRMVUAJSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13313
(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one
CID 90475759
CID 174008770
CID 174008770
(13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163367279
(8R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13041692
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
(8R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124514474
[(8S,13S,14R,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7093702
(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70348629
(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one
CID 70136489
[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 56636676

Frequently Asked Questions

What is the IUPAC name of (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 174178247) is (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC(C)[C@@]1(C)CC[C@H]2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C.
What is the InChIKey of (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JJUUGTBPQARUOI-KBRMVUAJSA-N. The full InChI is InChI=1S/C22H30O/c1-14(2)21(3)12-10-20-19-7-5-15-13-16(23)6-8-17(15)18(19)9-11-22(20,21)4/h9,11,13-14,19-20H,5-8,10,12H2,1-4H3/t19?,20-,21+,22-/m0/s1.
What are the key properties of (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 310.48 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 174178247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).