(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H28O2 — CID 154113253

IUPAC(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C=C[C@H]3[C@H]12
InChIInChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h4-5,12-13,15-16,18H,6-11H2,1-3H3/t12-,13?,15+,16+,18+,19+,20+/m1/s1
InChIKeyMULLSNPWBIOLHB-DHBSTNJQSA-N
MW300.44 g/mol
LogP4.19
Rot. Bonds

About (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 154113253) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID154113253
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C=C[C@H]3[C@H]12
InChIInChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h4-5,12-13,15-16,18H,6-11H2,1-3H3/t12-,13?,15+,16+,18+,19+,20+/m1/s1
InChIKeyMULLSNPWBIOLHB-DHBSTNJQSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10292678
[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99574142
(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141303112
(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
CID 87654039
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524
(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione
CID 57065400
(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
(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide
CID 159361165

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 154113253) is (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C=C[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is MULLSNPWBIOLHB-DHBSTNJQSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h4-5,12-13,15-16,18H,6-11H2,1-3H3/t12-,13?,15+,16+,18+,19+,20+/m1/s1.
What are the key properties of (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 300.44 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 154113253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).