[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

C25H36O5 — CID 54478632

IUPAC[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC=C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C25H36O5/c1-6-16-7-8-18-21-19(10-12-24(16,18)4)25(5)11-9-17(28)13-20(25)22(29-14(2)26)23(21)30-15(3)27/h6,18-23H,7-13H2,1-5H3/t18?,19?,20?,21?,22?,23?,24-,25-/m1/s1
InChIKeyXNKFJZBCWACPOC-QEFGNYHDSA-N
MW416.56 g/mol
LogP4.63
Rot. Bonds2

About [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 54478632) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID54478632
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC=C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C25H36O5/c1-6-16-7-8-18-21-19(10-12-24(16,18)4)25(5)11-9-17(28)13-20(25)22(29-14(2)26)23(21)30-15(3)27/h6,18-23H,7-13H2,1-5H3/t18?,19?,20?,21?,22?,23?,24-,25-/m1/s1
InChIKeyXNKFJZBCWACPOC-QEFGNYHDSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233
(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
CID 142094530
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 159988918
[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12851145

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 54478632) is [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is CC=C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is XNKFJZBCWACPOC-QEFGNYHDSA-N. The full InChI is InChI=1S/C25H36O5/c1-6-16-7-8-18-21-19(10-12-24(16,18)4)25(5)11-9-17(28)13-20(25)22(29-14(2)26)23(21)30-15(3)27/h6,18-23H,7-13H2,1-5H3/t18?,19?,20?,21?,22?,23?,24-,25-/m1/s1.
What are the key properties of [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
[(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 416.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S)-7-acetyloxy-17-ethylidene-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 54478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).