[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate

C23H30O4 — CID 57063288

IUPAC[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESC=C1C2=C(OC(C)=O)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1C
InChIInChI=1S/C23H30O4/c1-12-13(2)20-21(27-14(3)24)17(25)9-11-23(20,5)16-8-10-22(4)15(19(12)16)6-7-18(22)26/h12,15-16,19H,2,6-11H2,1,3-5H3/t12?,15-,16+,19-,22-,23+/m0/s1
InChIKeyQXIZZDBATQMDQT-SXACLSNBSA-N
MW370.49 g/mol
LogP4.39
Rot. Bonds1

About [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate

[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 57063288) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID57063288
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESC=C1C2=C(OC(C)=O)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1C
InChIInChI=1S/C23H30O4/c1-12-13(2)20-21(27-14(3)24)17(25)9-11-23(20,5)16-8-10-22(4)15(19(12)16)6-7-18(22)26/h12,15-16,19H,2,6-11H2,1,3-5H3/t12?,15-,16+,19-,22-,23+/m0/s1
InChIKeyQXIZZDBATQMDQT-SXACLSNBSA-N
XLogP4.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate with MolForge

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Related Compounds

(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631871
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386740
[(7S,8R,9S,10S,13S,14S,16S)-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386225
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(8R,9R,10R,13S,14S)-1,7,10,13-tetramethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57079872
(8R,9R,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70401979
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54217210
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 57063288) is [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate is C=C1C2=C(OC(C)=O)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1C.
What is the InChIKey of [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is QXIZZDBATQMDQT-SXACLSNBSA-N. The full InChI is InChI=1S/C23H30O4/c1-12-13(2)20-21(27-14(3)24)17(25)9-11-23(20,5)16-8-10-22(4)15(19(12)16)6-7-18(22)26/h12,15-16,19H,2,6-11H2,1,3-5H3/t12?,15-,16+,19-,22-,23+/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 370.49 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 57063288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).