[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C23H31NO3 — CID 143324827

IUPAC[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESC#C[C@@H]1C(OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@]12CC
InChIInChI=1S/C23H31NO3/c1-4-20-22(27-14(3)25)13-21-19-8-6-15-12-16(24-26)7-9-17(15)18(19)10-11-23(20,21)5-2/h1,12,17-22,26H,5-11,13H2,2-3H3/t17-,18+,19+,20+,21-,22?,23+/m0/s1
InChIKeyLHGXWAYEQIGDSF-MGCLAILCSA-N
MW369.51 g/mol
LogP4.57
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 143324827) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID143324827
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESC#C[C@@H]1C(OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@]12CC
InChIInChI=1S/C23H31NO3/c1-4-20-22(27-14(3)25)13-21-19-8-6-15-12-16(24-26)7-9-17(15)18(19)10-11-23(20,21)5-2/h1,12,17-22,26H,5-11,13H2,2-3H3/t17-,18+,19+,20+,21-,22?,23+/m0/s1
InChIKeyLHGXWAYEQIGDSF-MGCLAILCSA-N
XLogP4.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
[(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 177422934
(1R,2R,3R,5S,6S,7S,10S,11R,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 87622623
[(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 87697302
[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate
CID 88814588
CID 59617856
CID 59617856
(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
CID 58092661
[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-(hydroxymethylidene)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 140647116
13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 74388797
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 143324827) is [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is C#C[C@@H]1C(OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@]12CC.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is LHGXWAYEQIGDSF-MGCLAILCSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-20-22(27-14(3)25)13-21-19-8-6-15-12-16(24-26)7-9-17(15)18(19)10-11-23(20,21)5-2/h1,12,17-22,26H,5-11,13H2,2-3H3/t17-,18+,19+,20+,21-,22?,23+/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 369.51 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 143324827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).