[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H30O2 — CID 22213179

IUPAC[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(C)CC[C@H]2C3=CC=C4CCCC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H30O2/c1-15(23)24-22(4)14-11-19-17-9-8-16-7-5-6-12-20(16,2)18(17)10-13-21(19,22)3/h8-10,19H,5-7,11-14H2,1-4H3/t19-,20-,21-,22?/m0/s1
InChIKeyKVEFGSYQPVOCHZ-RQLHVLPXSA-N
MW326.48 g/mol
LogP5.50
Rot. Bonds1

About [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22213179) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22213179
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(C)CC[C@H]2C3=CC=C4CCCC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H30O2/c1-15(23)24-22(4)14-11-19-17-9-8-16-7-5-6-12-20(16,2)18(17)10-13-21(19,22)3/h8-10,19H,5-7,11-14H2,1-4H3/t19-,20-,21-,22?/m0/s1
InChIKeyKVEFGSYQPVOCHZ-RQLHVLPXSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154181870
(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate
CID 5136629
1-[(9R,10R,13S)-10,13-dimethyl-2,3,4,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanimine
CID 154171771
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
(4bS)-4b-methyl-5,6,7,8-tetrahydrophenanthren-1-one
CID 139587310
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate
CID 10776064
carbon monoxide;[(10S,13R,14R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;iron
CID 135048047
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67781186
(1-tert-butylcyclopentyl) acetate
CID 58430277

Frequently Asked Questions

What is the IUPAC name of [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22213179) is [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1(C)CC[C@H]2C3=CC=C4CCCC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KVEFGSYQPVOCHZ-RQLHVLPXSA-N. The full InChI is InChI=1S/C22H30O2/c1-15(23)24-22(4)14-11-19-17-9-8-16-7-5-6-12-20(16,2)18(17)10-13-21(19,22)3/h8-10,19H,5-7,11-14H2,1-4H3/t19-,20-,21-,22?/m0/s1.
What are the key properties of [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 326.48 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22213179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).