[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

C28H38O3 — CID 67897758

IUPAC[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC=C1C[C@H]2[C@@H]3CC[C@H](OC(=O)CCC4CCCC4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C28H38O3/c1-18-16-21-22-9-10-25(31-26(30)11-8-19-6-4-5-7-19)28(22,3)15-13-23(21)27(2)14-12-20(29)17-24(18)27/h12,14,17,19,21-23,25H,1,4-11,13,15-16H2,2-3H3/t21-,22-,23-,25-,27+,28-/m0/s1
InChIKeyUCEOTMXTLITPQT-RCDOGVRQSA-N
MW422.61 g/mol
LogP6.34
Rot. Bonds4

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (PubChem CID 67897758) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
PubChem CID67897758
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILESC=C1C[C@H]2[C@@H]3CC[C@H](OC(=O)CCC4CCCC4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C28H38O3/c1-18-16-21-22-9-10-25(31-26(30)11-8-19-6-4-5-7-19)28(22,3)15-13-23(21)27(2)14-12-20(29)17-24(18)27/h12,14,17,19,21-23,25H,1,4-11,13,15-16H2,2-3H3/t21-,22-,23-,25-,27+,28-/m0/s1
InChIKeyUCEOTMXTLITPQT-RCDOGVRQSA-N
XLogP6.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 25171222
(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 71777561
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 66930623
[(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 131701219
ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 123133938
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) undec-10-enoate
CID 6422517
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(8R,9S,10R,13S,14S)-17-hydrazinylidene-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 123379741
[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67444805

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (CID 67897758) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is C=C1C[C@H]2[C@@H]3CC[C@H](OC(=O)CCC4CCCC4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The InChIKey is UCEOTMXTLITPQT-RCDOGVRQSA-N. The full InChI is InChI=1S/C28H38O3/c1-18-16-21-22-9-10-25(31-26(30)11-8-19-6-4-5-7-19)28(22,3)15-13-23(21)27(2)14-12-20(29)17-24(18)27/h12,14,17,19,21-23,25H,1,4-11,13,15-16H2,2-3H3/t21-,22-,23-,25-,27+,28-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate has a molecular weight of 422.61 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 67897758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).