(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione

C21H30O3 — CID 68729179

IUPAC(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
SMILESCC1(C)C(=O)CC[C@@]2(C)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-19(2)16(23)8-10-21(4)14-7-9-20(3)13(5-6-17(20)24)12(14)11-15(22)18(19)21/h12-14,18H,5-11H2,1-4H3/t12-,13-,14-,18?,20-,21+/m0/s1
InChIKeyGKRJUBISWRXWTB-TYNFLTRKSA-N
MW330.47 g/mol
LogP3.98
Rot. Bonds

About (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione

(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione (PubChem CID 68729179) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
PubChem CID68729179
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
SMILESCC1(C)C(=O)CC[C@@]2(C)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-19(2)16(23)8-10-21(4)14-7-9-20(3)13(5-6-17(20)24)12(14)11-15(22)18(19)21/h12-14,18H,5-11H2,1-4H3/t12-,13-,14-,18?,20-,21+/m0/s1
InChIKeyGKRJUBISWRXWTB-TYNFLTRKSA-N
XLogP3.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione with MolForge

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Related Compounds

(3E,8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-3-[3-(methylamino)propoxyimino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 25261112
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(8R,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 91236783
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione
CID 91393468
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141195567
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-3,6-dimethylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 118580249
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione?
The IUPAC name of (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione (CID 68729179) is (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione is CC1(C)C(=O)CC[C@@]2(C)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione?
The InChIKey is GKRJUBISWRXWTB-TYNFLTRKSA-N. The full InChI is InChI=1S/C21H30O3/c1-19(2)16(23)8-10-21(4)14-7-9-20(3)13(5-6-17(20)24)12(14)11-15(22)18(19)21/h12-14,18H,5-11H2,1-4H3/t12-,13-,14-,18?,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione?
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione has a molecular weight of 330.47 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione is sourced from PubChem (CID 68729179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).