(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C23H30O3 — CID 154151318

IUPAC(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H30O3/c1-12-8-16-18-9-13(2)20(14(3)24)23(18,5)11-19(26)21(16)22(4)7-6-15(25)10-17(12)22/h8,10,13,16,18,20-21H,6-7,9,11H2,1-5H3/t13-,16+,18+,20-,21-,22+,23+/m1/s1
InChIKeyKKSIBYDUDYAEPT-PEAFRJDLSA-N
MW354.49 g/mol
LogP4.31
Rot. Bonds1

About (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 154151318) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID154151318
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H30O3/c1-12-8-16-18-9-13(2)20(14(3)24)23(18,5)11-19(26)21(16)22(4)7-6-15(25)10-17(12)22/h8,10,13,16,18,20-21H,6-7,9,11H2,1-5H3/t13-,16+,18+,20-,21-,22+,23+/m1/s1
InChIKeyKKSIBYDUDYAEPT-PEAFRJDLSA-N
XLogP4.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15858957
(13S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 66668707
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
(8S,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methyl acetate
CID 168893715
(6S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 117066110
(10R)-6,10,13-trimethyl-17-prop-1-en-2-yl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143701747
[2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70583426
17-acetyl-10,13-dimethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,11-trione
CID 3799600
(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90965160
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 12769530
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101434477

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 154151318) is (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is KKSIBYDUDYAEPT-PEAFRJDLSA-N. The full InChI is InChI=1S/C23H30O3/c1-12-8-16-18-9-13(2)20(14(3)24)23(18,5)11-19(26)21(16)22(4)7-6-15(25)10-17(12)22/h8,10,13,16,18,20-21H,6-7,9,11H2,1-5H3/t13-,16+,18+,20-,21-,22+,23+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 354.49 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-2,8,9,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 154151318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).