(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C21H32O2 — CID 100933268

IUPAC(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-19-16-8-10-20(2)12-14(23)4-5-18(20)15(16)9-11-21(17,19)3/h15-19H,4-12H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+/m0/s1
InChIKeyJICUVCONETXQGI-MEBXZZOTSA-N
MW316.49 g/mol
LogP4.80
Rot. Bonds1

About (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 100933268) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID100933268
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-19-16-8-10-20(2)12-14(23)4-5-18(20)15(16)9-11-21(17,19)3/h15-19H,4-12H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+/m0/s1
InChIKeyJICUVCONETXQGI-MEBXZZOTSA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10R,13S,17S)-17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71046316
17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4094026
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 125027777
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157452822
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571516
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154311773
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 154085855

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 100933268) is (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JICUVCONETXQGI-MEBXZZOTSA-N. The full InChI is InChI=1S/C21H32O2/c1-13(22)17-6-7-19-16-8-10-20(2)12-14(23)4-5-18(20)15(16)9-11-21(17,19)3/h15-19H,4-12H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 316.49 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 100933268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).