[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C22H30O4 — CID 70628871

IUPAC[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(=O)C=C1CC(C)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H30O4/c1-13-10-15-11-16(24)6-9-22(15,12-26-14(2)23)18-7-8-21(3)17(20(13)18)4-5-19(21)25/h11,13,17-18,20H,4-10,12H2,1-3H3/t13?,17-,18+,20-,21-,22+/m0/s1
InChIKeyGSSNVULIHQMTTE-XKPPJQQLSA-N
MW358.48 g/mol
LogP3.88
Rot. Bonds2

About [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 70628871) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID70628871
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(=O)C=C1CC(C)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H30O4/c1-13-10-15-11-16(24)6-9-22(15,12-26-14(2)23)18-7-8-21(3)17(20(13)18)4-5-19(21)25/h11,13,17-18,20H,4-10,12H2,1-3H3/t13?,17-,18+,20-,21-,22+/m0/s1
InChIKeyGSSNVULIHQMTTE-XKPPJQQLSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70585072
[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
CID 534511
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
ethyl 2-[[(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]acetate
CID 90672188
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8S,9S,10S,13S,14S,17S)-10-(acetyloxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574751
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 70628871) is [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CCC(=O)C=C1CC(C)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is GSSNVULIHQMTTE-XKPPJQQLSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-10-15-11-16(24)6-9-22(15,12-26-14(2)23)18-7-8-21(3)17(20(13)18)4-5-19(21)25/h11,13,17-18,20H,4-10,12H2,1-3H3/t13?,17-,18+,20-,21-,22+/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 358.48 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 70628871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).