[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone

C31H38N4O5 — CID 138539403

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C24H32O4.C7H6N4O/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h12-13,18-20H,6-11H2,1-5H3;1-6H/t18-,19+,20+,22-,23+,24+;/m1./s1
InChIKeyYSKLGOARPYDWGC-RHLJBBKESA-N
MW546.67 g/mol
LogP5.17
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone (PubChem CID 138539403) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone
PubChem CID138539403
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C24H32O4.C7H6N4O/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h12-13,18-20H,6-11H2,1-5H3;1-6H/t18-,19+,20+,22-,23+,24+;/m1./s1
InChIKeyYSKLGOARPYDWGC-RHLJBBKESA-N
XLogP5.17
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone (CID 138539403) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone?
The InChIKey is YSKLGOARPYDWGC-RHLJBBKESA-N. The full InChI is InChI=1S/C24H32O4.C7H6N4O/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h12-13,18-20H,6-11H2,1-5H3;1-6H/t18-,19+,20+,22-,23+,24+;/m1./s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone has a molecular weight of 546.67 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;di(imidazol-1-yl)methanone is sourced from PubChem (CID 138539403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).