[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H34O3 — CID 91543719

IUPAC[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(C)C[C@@]21C
InChIInChI=1S/C23H34O3/c1-5-23(26-15(3)24)11-10-20-19-8-6-16-12-17(25)7-9-18(16)21(19)14(2)13-22(20,23)4/h12,14,18-21H,5-11,13H2,1-4H3/t14?,18-,19-,20-,21+,22-,23+/m0/s1
InChIKeyKWODQHFCSFCKFF-SEAHRMNOSA-N
MW358.52 g/mol
LogP5.09
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 91543719) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID91543719
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(C)C[C@@]21C
InChIInChI=1S/C23H34O3/c1-5-23(26-15(3)24)11-10-20-19-8-6-16-12-17(25)7-9-18(16)21(19)14(2)13-22(20,23)4/h12,14,18-21H,5-11,13H2,1-4H3/t14?,18-,19-,20-,21+,22-,23+/m0/s1
InChIKeyKWODQHFCSFCKFF-SEAHRMNOSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(4aR,4bS,5S,7R,10aS,10bR)-8-chloro-6a-ethyl-5,7-dimethyl-3,4,4a,4b,5,6,7,10,10a,10b,11,12-dodecahydrochrysen-2-one
CID 11688818
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213187
(11R,13S)-13-ethyl-11-hydroxy-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 122500172
[(8R,9S,10R,13S,14S,17S)-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]-2,3,5,6-tetradeuteriophenyl]ethynyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 46846171
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812363
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812362
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 22853951
[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate
CID 59118973

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 91543719) is [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(C)C[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KWODQHFCSFCKFF-SEAHRMNOSA-N. The full InChI is InChI=1S/C23H34O3/c1-5-23(26-15(3)24)11-10-20-19-8-6-16-12-17(25)7-9-18(16)21(19)14(2)13-22(20,23)4/h12,14,18-21H,5-11,13H2,1-4H3/t14?,18-,19-,20-,21+,22-,23+/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 358.52 g/mol, XLogP of 5.09, 2 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,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 91543719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).