[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H30O5 — CID 175082046

IUPAC[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(CO)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30O5/c1-13(25)23(28-14(2)26)9-7-21-20-10-15(12-24)19-11-16(27)4-5-17(19)18(20)6-8-22(21,23)3/h10-11,17-18,20-21,24H,4-9,12H2,1-3H3/t17-,18+,20+,21-,22-,23-/m0/s1
InChIKeyZYBJYPZVKRMJHY-GXXJFWRLSA-N
MW386.49 g/mol
LogP3.16
Rot. Bonds3

About [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 175082046) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID175082046
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(CO)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30O5/c1-13(25)23(28-14(2)26)9-7-21-20-10-15(12-24)19-11-16(27)4-5-17(19)18(20)6-8-22(21,23)3/h10-11,17-18,20-21,24H,4-9,12H2,1-3H3/t17-,18+,20+,21-,22-,23-/m0/s1
InChIKeyZYBJYPZVKRMJHY-GXXJFWRLSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22798397
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 118988645
[(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
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(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] acetate;benzene-1,4-diol
CID 70432189
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 175082046) is [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(CO)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ZYBJYPZVKRMJHY-GXXJFWRLSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(25)23(28-14(2)26)9-7-21-20-10-15(12-24)19-11-16(27)4-5-17(19)18(20)6-8-22(21,23)3/h10-11,17-18,20-21,24H,4-9,12H2,1-3H3/t17-,18+,20+,21-,22-,23-/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 175082046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).