[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C23H34O3 — CID 57144203

IUPAC[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O3/c1-5-15-7-9-18-17-8-6-16-12-21(26-14(2)24)20(25)13-23(16,4)19(17)10-11-22(15,18)3/h6,8,15,18-21,25H,5,7,9-13H2,1-4H3/t15-,18-,19-,20?,21?,22+,23-/m0/s1
InChIKeyBWOBZZHDFVGOLU-IJPCPKROSA-N
MW358.52 g/mol
LogP4.80
Rot. Bonds2

About [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57144203) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57144203
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O3/c1-5-15-7-9-18-17-8-6-16-12-21(26-14(2)24)20(25)13-23(16,4)19(17)10-11-22(15,18)3/h6,8,15,18-21,25H,5,7,9-13H2,1-4H3/t15-,18-,19-,20?,21?,22+,23-/m0/s1
InChIKeyBWOBZZHDFVGOLU-IJPCPKROSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(1S,3R,9S,10R,13R,14R,17S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
CID 139686967
[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate
CID 90943494
10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 142080757
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031969
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163029556
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
[(3S,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10721779
(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70864193
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 57144203) is [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC[C@H]1CC[C@H]2C3=CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BWOBZZHDFVGOLU-IJPCPKROSA-N. The full InChI is InChI=1S/C23H34O3/c1-5-15-7-9-18-17-8-6-16-12-21(26-14(2)24)20(25)13-23(16,4)19(17)10-11-22(15,18)3/h6,8,15,18-21,25H,5,7,9-13H2,1-4H3/t15-,18-,19-,20?,21?,22+,23-/m0/s1.
What are the key properties of [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 358.52 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 57144203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).