[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H28O3 — CID 54502015

IUPAC[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#CCC12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C23H28O3/c1-4-11-23-13-9-17(25)14-16(23)5-6-18-19-7-8-21(26-15(2)24)22(19,3)12-10-20(18)23/h1,5-6,14,18-21H,7-13H2,2-3H3/t18-,19-,20-,21-,22-,23?/m0/s1
InChIKeyYDBXYCFSGMHWDP-BMIGLNFHSA-N
MW352.47 g/mol
LogP4.23
Rot. Bonds2

About [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 54502015) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID54502015
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#CCC12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C23H28O3/c1-4-11-23-13-9-17(25)14-16(23)5-6-18-19-7-8-21(26-15(2)24)22(19,3)12-10-20(18)23/h1,5-6,14,18-21H,7-13H2,2-3H3/t18-,19-,20-,21-,22-,23?/m0/s1
InChIKeyYDBXYCFSGMHWDP-BMIGLNFHSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 583604
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 91703612
[(8S,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628318
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
[(5R,8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124897420
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 54502015) is [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is C#CCC12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YDBXYCFSGMHWDP-BMIGLNFHSA-N. The full InChI is InChI=1S/C23H28O3/c1-4-11-23-13-9-17(25)14-16(23)5-6-18-19-7-8-21(26-15(2)24)22(19,3)12-10-20(18)23/h1,5-6,14,18-21H,7-13H2,2-3H3/t18-,19-,20-,21-,22-,23?/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 352.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 54502015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).