(6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C22H30O2 — CID 23644970

IUPAC(6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIInChI=1S/C22H30O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,13-14,16-18H,4-7,9,11-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m0/s1
InChIKeySTCMXLSWPAFYPU-XVYLWALFSA-N
MW326.48 g/mol
LogP4.89
Rot. Bonds2

About (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 23644970) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID23644970
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIInChI=1S/C22H30O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,13-14,16-18H,4-7,9,11-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m0/s1
InChIKeySTCMXLSWPAFYPU-XVYLWALFSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 23644970) is (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12.
What is the InChIKey of (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is STCMXLSWPAFYPU-XVYLWALFSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,13-14,16-18H,4-7,9,11-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m0/s1.
What are the key properties of (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 326.48 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10,13-dimethyl-6-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 23644970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).